data_A1CMH
# 
_chem_comp.id                                    A1CMH 
_chem_comp.name                                  "17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H35 Cl F N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-06 
_chem_comp.pdbx_modified_date                    2025-10-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        672.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9PQ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CMH C1   C1  C  0 1 N N N N N N -13.876 57.123 6.811  2.602  0.405  2.365  C1   A1CMH 1  
A1CMH C2   C2  C  0 1 Y N N N N N -13.528 56.890 5.335  2.107  1.405  1.352  C2   A1CMH 2  
A1CMH C3   C3  C  0 1 Y N N N N N -13.921 55.776 4.607  0.948  2.114  1.428  C3   A1CMH 3  
A1CMH C4   C4  C  0 1 N N N N N N -14.732 54.649 5.088  -0.027 2.039  2.522  C4   A1CMH 4  
A1CMH C8   C5  C  0 1 N N N N N N -13.625 54.868 2.253  -0.298 3.783  -0.012 C8   A1CMH 5  
A1CMH C12  C6  C  0 1 Y N N N N N -9.901  54.891 0.471  -4.304 1.079  -0.363 C12  A1CMH 6  
A1CMH C15  C7  C  0 1 Y N N N N N -7.316  55.788 -0.356 -5.724 -1.291 0.072  C15  A1CMH 7  
A1CMH C16  C8  C  0 1 Y N N N N N -8.408  55.830 -1.281 -6.430 -0.093 -0.130 C16  A1CMH 8  
A1CMH C17  C9  C  0 1 Y N N N N N -8.225  56.307 -2.590 -7.835 -0.068 -0.128 C17  A1CMH 9  
A1CMH C18  C10 C  0 1 Y N N N N N -9.326  56.351 -3.444 -8.489 1.116  -0.288 C18  A1CMH 10 
A1CMH C21  C11 C  0 1 Y N N N N N -10.794 55.427 -1.780 -6.419 2.315  -0.487 C21  A1CMH 11 
A1CMH C23  C12 C  0 1 N N N N N N -6.436  55.310 1.937  -3.619 -2.562 0.347  C23  A1CMH 12 
A1CMH C24  C13 C  0 1 N N N N N N -6.546  56.600 2.798  -2.943 -3.065 -0.928 C24  A1CMH 13 
A1CMH C27  C14 C  0 1 Y N N N N N -8.753  56.346 5.786  0.407  -4.249 0.071  C27  A1CMH 14 
A1CMH C30  C15 C  0 1 N N N N N N -9.719  59.351 6.860  2.838  -1.384 0.626  C30  A1CMH 15 
A1CMH C31  C16 C  0 1 Y N N N N N -11.123 59.913 6.837  4.283  -0.959 0.598  C31  A1CMH 16 
A1CMH C34  C17 C  0 1 N N N N N N -13.765 61.821 8.299  7.833  -1.413 1.089  C34  A1CMH 17 
A1CMH C35  C18 C  0 1 Y N N N N N -13.229 60.414 6.279  6.144  0.224  0.221  C35  A1CMH 18 
A1CMH C36  C19 C  0 1 N N N N N N -14.578 60.548 5.591  7.104  1.304  -0.206 C36  A1CMH 19 
A1CMH C37  C20 C  0 1 Y N N N N N -12.093 59.704 5.857  4.787  0.266  0.114  C37  A1CMH 20 
A1CMH C38  C21 C  0 1 Y N N N N N -12.016 58.889 4.616  3.973  1.369  -0.447 C38  A1CMH 21 
A1CMH C39  C22 C  0 1 Y N N N N N -12.717 57.674 4.484  2.768  1.775  0.159  C39  A1CMH 22 
A1CMH C40  C23 C  0 1 Y N N N N N -12.631 56.959 3.243  1.974  2.765  -0.455 C40  A1CMH 23 
A1CMH O5   O1  O  0 1 N N N N N N -14.367 53.495 4.892  0.170  1.296  3.464  O5   A1CMH 24 
A1CMH O6   O2  O  0 1 N N N N N N -15.845 54.781 5.784  -1.143 2.796  2.484  O6   A1CMH 25 
A1CMH N7   N1  N  0 1 Y N N N N N -13.394 55.815 3.339  0.840  2.917  0.305  N7   A1CMH 26 
A1CMH C9   C24 C  0 1 N N N N N N -12.795 53.596 2.245  -1.324 2.987  -0.822 C9   A1CMH 27 
A1CMH C10  C25 C  0 1 N N N N N N -11.360 53.958 2.154  -2.374 2.391  0.118  C10  A1CMH 28 
A1CMH O11  O3  O  0 1 N N N N N N -11.105 54.475 0.829  -3.600 2.217  -0.594 O11  A1CMH 29 
A1CMH C13  C26 C  0 1 Y N N N N N -8.781  54.856 1.333  -3.653 -0.104 -0.154 C13  A1CMH 30 
A1CMH C14  C27 C  0 1 Y N N N N N -7.553  55.321 0.908  -4.361 -1.281 0.073  C14  A1CMH 31 
A1CMH F19  F1  F  0 1 N N N N N N -9.176  56.852 -4.676 -9.840 1.139  -0.278 F19  A1CMH 32 
A1CMH C20  C28 C  0 1 Y N N N N N -10.583 55.920 -3.031 -7.781 2.307  -0.461 C20  A1CMH 33 
A1CMH C22  C29 C  0 1 Y N N N N N -9.709  55.372 -0.844 -5.712 1.112  -0.330 C22  A1CMH 34 
A1CMH C25  C30 C  0 1 Y N N N N N -7.249  56.410 4.125  -1.683 -3.803 -0.558 C25  A1CMH 35 
A1CMH C26  C31 C  0 1 Y N N N N N -8.557  56.700 4.441  -0.509 -3.228 -0.207 C26  A1CMH 36 
A1CMH C28  C32 C  0 1 N N N N N N -9.953  56.444 6.663  1.836  -4.041 0.503  C28  A1CMH 37 
A1CMH S29  S1  S  0 1 N N N N N N -9.720  57.816 7.873  2.599  -2.756 -0.539 S29  A1CMH 38 
A1CMH N32  N2  N  0 1 Y N N N N N -11.629 60.672 7.780  5.297  -1.677 1.010  N32  A1CMH 39 
A1CMH N33  N3  N  0 1 Y N N N N N -12.921 60.964 7.449  6.475  -0.959 0.779  N33  A1CMH 40 
A1CMH C41  C33 C  0 1 Y N N N N N -11.898 57.483 2.186  2.430  3.382  -1.617 C41  A1CMH 41 
A1CMH C42  C34 C  0 1 Y N N N N N -11.215 58.662 2.330  3.631  3.007  -2.179 C42  A1CMH 42 
A1CMH C43  C35 C  0 1 Y N N N N N -11.282 59.414 3.519  4.400  2.004  -1.610 C43  A1CMH 43 
A1CMH CL44 CL1 CL 0 0 N N N N N N -10.372 60.852 3.594  5.902  1.542  -2.346 CL44 A1CMH 44 
A1CMH N45  N4  N  0 1 Y N N N N N -7.613  55.872 6.251  -0.196 -5.398 -0.108 N45  A1CMH 45 
A1CMH N46  N5  N  0 1 Y N N N N N -6.674  55.929 5.244  -1.513 -5.141 -0.511 N46  A1CMH 46 
A1CMH C47  C36 C  0 1 N N N N N N -5.287  55.465 5.394  -2.529 -6.148 -0.827 C47  A1CMH 47 
A1CMH H1   H1  H  0 1 N N N N N N -14.811 57.698 6.881  2.022  -0.514 2.281  H1   A1CMH 48 
A1CMH H2   H2  H  0 1 N N N N N N -14.003 56.154 7.315  3.654  0.190  2.178  H2   A1CMH 49 
A1CMH H3   H3  H  0 1 N N N N N N -13.063 57.684 7.295  2.487  0.817  3.367  H3   A1CMH 50 
A1CMH H4   H4  H  0 1 N N N N N N -13.429 55.396 1.308  -0.757 4.135  0.912  H4   A1CMH 51 
A1CMH H5   H5  H  0 1 N N N N N N -14.683 54.571 2.294  0.046  4.637  -0.596 H5   A1CMH 52 
A1CMH H6   H6  H  0 1 N N N N N N -6.330  56.117 -0.649 -6.259 -2.217 0.224  H6   A1CMH 53 
A1CMH H7   H7  H  0 1 N N N N N N -7.252  56.633 -2.927 -8.394 -0.984 -0.001 H7   A1CMH 54 
A1CMH H8   H8  H  0 1 N N N N N N -11.775 55.078 -1.493 -5.885 3.243  -0.628 H8   A1CMH 55 
A1CMH H9   H9  H  0 1 N N N N N N -6.534  54.424 2.582  -4.321 -3.315 0.706  H9   A1CMH 56 
A1CMH H10  H10 H  0 1 N N N N N N -5.462  55.286 1.427  -2.863 -2.384 1.111  H10  A1CMH 57 
A1CMH H11  H11 H  0 1 N N N N N N -5.529  56.968 2.998  -3.618 -3.738 -1.457 H11  A1CMH 58 
A1CMH H12  H12 H  0 1 N N N N N N -7.101  57.353 2.220  -2.695 -2.218 -1.568 H12  A1CMH 59 
A1CMH H13  H13 H  0 1 N N N N N N -9.396  59.118 5.835  2.572  -1.709 1.632  H13  A1CMH 60 
A1CMH H14  H14 H  0 1 N N N N N N -9.032  60.087 7.303  2.206  -0.544 0.335  H14  A1CMH 61 
A1CMH H15  H15 H  0 1 N N N N N N -13.189 62.148 9.178  8.097  -1.105 2.101  H15  A1CMH 62 
A1CMH H16  H16 H  0 1 N N N N N N -14.089 62.702 7.725  7.878  -2.500 1.017  H16  A1CMH 63 
A1CMH H17  H17 H  0 1 N N N N N N -14.648 61.254 8.629  8.534  -0.972 0.381  H17  A1CMH 64 
A1CMH H18  H18 H  0 1 N N N N N N -15.240 59.733 5.919  7.499  1.069  -1.194 H18  A1CMH 65 
A1CMH H19  H19 H  0 1 N N N N N N -15.029 61.516 5.855  6.582  2.261  -0.242 H19  A1CMH 66 
A1CMH H20  H20 H  0 1 N N N N N N -14.441 60.492 4.501  7.925  1.365  0.508  H20  A1CMH 67 
A1CMH H21  H21 H  0 1 N N N N N N -16.177 53.922 6.018  -1.756 2.713  3.227  H21  A1CMH 68 
A1CMH H22  H22 H  0 1 N N N N N N -13.075 52.978 1.379  -1.811 3.648  -1.539 H22  A1CMH 69 
A1CMH H23  H23 H  0 1 N N N N N N -12.975 53.032 3.172  -0.818 2.183  -1.357 H23  A1CMH 70 
A1CMH H24  H24 H  0 1 N N N N N N -10.740 53.067 2.331  -2.027 1.426  0.486  H24  A1CMH 71 
A1CMH H25  H25 H  0 1 N N N N N N -11.122 54.726 2.905  -2.533 3.065  0.959  H25  A1CMH 72 
A1CMH H26  H26 H  0 1 N N N N N N -8.887  54.462 2.333  -2.573 -0.126 -0.165 H26  A1CMH 73 
A1CMH H27  H27 H  0 1 N N N N N N -11.412 55.978 -3.721 -8.320 3.235  -0.577 H27  A1CMH 74 
A1CMH H28  H28 H  0 1 N N N N N N -9.297  57.122 3.777  -0.313 -2.168 -0.151 H28  A1CMH 75 
A1CMH H29  H29 H  0 1 N N N N N N -10.842 56.645 6.047  1.858  -3.728 1.547  H29  A1CMH 76 
A1CMH H30  H30 H  0 1 N N N N N N -10.089 55.496 7.205  2.390  -4.972 0.390  H30  A1CMH 77 
A1CMH H31  H31 H  0 1 N N N N N N -11.866 56.957 1.243  1.839  4.159  -2.081 H31  A1CMH 78 
A1CMH H32  H32 H  0 1 N N N N N N -10.610 59.024 1.512  3.977  3.501  -3.075 H32  A1CMH 79 
A1CMH H33  H33 H  0 1 N N N N N N -5.137  55.079 6.413  -2.479 -6.394 -1.888 H33  A1CMH 80 
A1CMH H34  H34 H  0 1 N N N N N N -5.087  54.665 4.666  -2.345 -7.046 -0.237 H34  A1CMH 81 
A1CMH H35  H35 H  0 1 N N N N N N -4.598  56.304 5.215  -3.517 -5.754 -0.591 H35  A1CMH 82 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CMH F19 C18  SING N N 1  
A1CMH C18 C20  SING Y N 2  
A1CMH C18 C17  DOUB Y N 3  
A1CMH C20 C21  DOUB Y N 4  
A1CMH C17 C16  SING Y N 5  
A1CMH C21 C22  SING Y N 6  
A1CMH C16 C22  DOUB Y N 7  
A1CMH C16 C15  SING Y N 8  
A1CMH C22 C12  SING Y N 9  
A1CMH C15 C14  DOUB Y N 10 
A1CMH C12 O11  SING N N 11 
A1CMH C12 C13  DOUB Y N 12 
A1CMH O11 C10  SING N N 13 
A1CMH C14 C13  SING Y N 14 
A1CMH C14 C23  SING N N 15 
A1CMH C23 C24  SING N N 16 
A1CMH C10 C9   SING N N 17 
A1CMH C41 C42  DOUB Y N 18 
A1CMH C41 C40  SING Y N 19 
A1CMH C9  C8   SING N N 20 
A1CMH C8  N7   SING N N 21 
A1CMH C42 C43  SING Y N 22 
A1CMH C24 C25  SING N N 23 
A1CMH C40 N7   SING Y N 24 
A1CMH C40 C39  DOUB Y N 25 
A1CMH N7  C3   SING Y N 26 
A1CMH C43 CL44 SING N N 27 
A1CMH C43 C38  DOUB Y N 28 
A1CMH C25 C26  DOUB Y N 29 
A1CMH C25 N46  SING Y N 30 
A1CMH C26 C27  SING Y N 31 
A1CMH C39 C38  SING Y N 32 
A1CMH C39 C2   SING Y N 33 
A1CMH C3  C4   SING N N 34 
A1CMH C3  C2   DOUB Y N 35 
A1CMH C38 C37  SING N N 36 
A1CMH O5  C4   DOUB N N 37 
A1CMH C4  O6   SING N N 38 
A1CMH N46 C47  SING N N 39 
A1CMH N46 N45  SING Y N 40 
A1CMH C2  C1   SING N N 41 
A1CMH C36 C35  SING N N 42 
A1CMH C27 N45  DOUB Y N 43 
A1CMH C27 C28  SING N N 44 
A1CMH C37 C35  DOUB Y N 45 
A1CMH C37 C31  SING Y N 46 
A1CMH C35 N33  SING Y N 47 
A1CMH C28 S29  SING N N 48 
A1CMH C31 C30  SING N N 49 
A1CMH C31 N32  DOUB Y N 50 
A1CMH C30 S29  SING N N 51 
A1CMH N33 N32  SING Y N 52 
A1CMH N33 C34  SING N N 53 
A1CMH C1  H1   SING N N 54 
A1CMH C1  H2   SING N N 55 
A1CMH C1  H3   SING N N 56 
A1CMH C8  H4   SING N N 57 
A1CMH C8  H5   SING N N 58 
A1CMH C15 H6   SING N N 59 
A1CMH C17 H7   SING N N 60 
A1CMH C21 H8   SING N N 61 
A1CMH C23 H9   SING N N 62 
A1CMH C23 H10  SING N N 63 
A1CMH C24 H11  SING N N 64 
A1CMH C24 H12  SING N N 65 
A1CMH C30 H13  SING N N 66 
A1CMH C30 H14  SING N N 67 
A1CMH C34 H15  SING N N 68 
A1CMH C34 H16  SING N N 69 
A1CMH C34 H17  SING N N 70 
A1CMH C36 H18  SING N N 71 
A1CMH C36 H19  SING N N 72 
A1CMH C36 H20  SING N N 73 
A1CMH O6  H21  SING N N 74 
A1CMH C9  H22  SING N N 75 
A1CMH C9  H23  SING N N 76 
A1CMH C10 H24  SING N N 77 
A1CMH C10 H25  SING N N 78 
A1CMH C13 H26  SING N N 79 
A1CMH C20 H27  SING N N 80 
A1CMH C26 H28  SING N N 81 
A1CMH C28 H29  SING N N 82 
A1CMH C28 H30  SING N N 83 
A1CMH C41 H31  SING N N 84 
A1CMH C42 H32  SING N N 85 
A1CMH C47 H33  SING N N 86 
A1CMH C47 H34  SING N N 87 
A1CMH C47 H35  SING N N 88 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CMH SMILES           ACDLabs              14.52   "O=C(O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2cc(F)ccc21)CCc1cc(CSCc2nn(C)c(C)c32)nn1C"                                                                                                                                                      
A1CMH InChI            InChI                1.06    "InChI=1S/C36H35ClFN5O3S/c1-20-32-30-11-10-28(37)34(32)33-21(2)41(3)40-29(33)19-47-18-25-17-26(42(4)39-25)8-6-22-14-23-16-24(38)7-9-27(23)31(15-22)46-13-5-12-43(30)35(20)36(44)45/h7,9-11,14-17H,5-6,8,12-13,18-19H2,1-4H3,(H,44,45)" 
A1CMH InChIKey         InChI                1.06    UFDPXRGNCBNUQX-UHFFFAOYSA-N                                                                                                                                                                                                            
A1CMH SMILES_CANONICAL CACTVS               3.385   "Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3"                                                                                                                                                      
A1CMH SMILES           CACTVS               3.385   "Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3"                                                                                                                                                      
A1CMH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)C)C)Cl"                                                                                                                                                     
A1CMH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)C)C)Cl"                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CMH "SYSTEMATIC NAME" ACDLabs              14.52   "(15M,24S)-17-chloro-33-fluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (non-preferred name)" 
A1CMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid"                      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CMH "Create component" 2025-08-06 RCSB 
A1CMH "Modify name"      2025-08-14 RCSB 
A1CMH "Initial release"  2025-10-08 RCSB 
# 
