data_A1CMI
# 
_chem_comp.id                                    A1CMI 
_chem_comp.name                                  "17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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                               "C35 H34 Cl N5 O3 S2" 
_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                        672.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMI 
_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        9PQ5 
_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 
A1CMI C2   C1  C  0 1 N N N N N N 14.494 13.938 5.123  0.172  2.443  -2.414 C2   A1CMI 1  
A1CMI C4   C2  C  0 1 Y N N N N N 13.678 12.837 4.637  1.098  2.342  -1.280 C4   A1CMI 2  
A1CMI C5   C3  C  0 1 Y N N N N N 13.288 11.698 5.338  2.218  1.571  -1.240 C5   A1CMI 3  
A1CMI C6   C4  C  0 1 N N N N N N 13.670 11.470 6.796  2.717  0.676  -2.345 C6   A1CMI 4  
A1CMI C7   C5  C  0 1 Y N N N N N 12.497 10.893 4.471  2.831  1.758  0.020  C7   A1CMI 5  
A1CMI C8   C6  C  0 1 Y N N N N N 12.375 11.610 3.227  2.070  2.730  0.701  C8   A1CMI 6  
A1CMI C11  C7  C  0 1 N N N N N N 12.463 14.919 2.238  -1.404 3.416  -0.454 C11  A1CMI 7  
A1CMI C12  C8  C  0 1 N N N N N N 11.048 14.583 1.997  -2.127 2.316  0.327  C12  A1CMI 8  
A1CMI C15  C9  C  0 1 Y N N N N N 8.503  13.844 1.043  -3.893 0.275  -0.173 C15  A1CMI 9  
A1CMI C16  C10 C  0 1 Y N N N N N 7.263  13.497 0.526  -4.749 -0.827 -0.279 C16  A1CMI 10 
A1CMI C18  C11 C  0 1 N N N N N N 6.568  11.949 2.588  -3.536 -3.094 0.846  C18  A1CMI 11 
A1CMI C19  C12 C  0 1 Y N N N N N 7.200  12.084 3.973  -2.238 -3.832 0.625  C19  A1CMI 12 
A1CMI C21  C13 C  0 1 Y N N N N N 8.572  12.138 5.771  -0.073 -4.314 0.476  C21  A1CMI 13 
A1CMI C24  C14 C  0 1 N N N N N N 9.555  9.176  6.860  2.919  -1.738 0.744  C24  A1CMI 14 
A1CMI C27  C15 C  0 1 Y N N N N N 11.836 9.673  4.627  3.958  1.187  0.639  C27  A1CMI 15 
A1CMI C30  C16 C  0 1 Y N N N N N 11.661 11.100 2.196  2.522  3.210  1.928  C30  A1CMI 16 
A1CMI C32  C17 C  0 1 Y N N N N N 13.070 8.204  6.286  5.865  0.026  -0.615 C32  A1CMI 17 
A1CMI C33  C18 C  0 1 N N N N N N 14.448 8.092  5.651  6.752  1.216  -0.872 C33  A1CMI 18 
A1CMI C36  C19 C  0 1 N N N N N N 13.631 6.808  8.311  7.282  -1.708 -1.742 C36  A1CMI 19 
A1CMI C39  C20 C  0 1 N N N N N N 5.140  12.901 5.231  -3.194 -6.043 -0.075 C39  A1CMI 20 
A1CMI C40  C21 C  0 1 Y N N N N N 7.062  13.021 -0.771 -6.101 -0.694 -0.035 C40  A1CMI 21 
A1CMI O1   O1  O  0 1 N N N N N N 14.125 15.198 4.795  -0.612 1.542  -2.641 O1   A1CMI 22 
A1CMI O3   O2  O  0 1 N N N N N N 15.493 13.807 5.808  0.187  3.538  -3.202 O3   A1CMI 23 
A1CMI N9   N1  N  0 1 Y N N N N N 13.104 12.751 3.369  0.976  3.020  -0.080 N9   A1CMI 24 
A1CMI C10  C22 C  0 1 N N N N N N 13.334 13.669 2.245  -0.155 3.867  0.306  C10  A1CMI 25 
A1CMI O13  O3  O  0 1 N N N N N N 10.876 14.070 0.684  -3.533 2.562  0.289  O13  A1CMI 26 
A1CMI C14  C23 C  0 1 Y N N N N N 9.666  13.745 0.240  -4.373 1.506  0.163  C14  A1CMI 27 
A1CMI S17  S1  S  0 1 N N N N N N 5.960  13.527 1.673  -4.103 -2.402 -0.731 S17  A1CMI 28 
A1CMI C20  C24 C  0 1 Y N N N N N 8.474  11.813 4.399  -1.001 -3.319 0.801  C20  A1CMI 29 
A1CMI C22  C25 C  0 1 N N N N N N 9.700  12.034 6.762  1.442  -4.161 0.547  C22  A1CMI 30 
A1CMI S23  S2  S  0 1 N N N N N N 9.412  10.655 7.974  1.927  -2.707 -0.424 S23  A1CMI 31 
A1CMI C25  C26 C  0 1 Y N N N N N 10.959 8.665  6.862  4.195  -1.288 0.082  C25  A1CMI 32 
A1CMI C26  C27 C  0 1 Y N N N N N 11.924 8.877  5.872  4.675  0.042  0.038  C26  A1CMI 33 
A1CMI C28  C28 C  0 1 Y N N N N N 11.121 9.176  3.540  4.387  1.688  1.867  C28  A1CMI 34 
A1CMI C29  C29 C  0 1 Y N N N N N 11.009 9.918  2.321  3.666  2.691  2.495  C29  A1CMI 35 
A1CMI CL31 CL1 CL 0 0 N N N N N N 10.223 7.703  3.668  5.819  1.051  2.614  CL31 A1CMI 36 
A1CMI N34  N2  N  0 1 Y N N N N N 12.763 7.646  7.460  6.111  -1.245 -0.993 N34  A1CMI 37 
A1CMI N35  N3  N  0 1 Y N N N N N 11.473 7.902  7.800  5.054  -2.046 -0.544 N35  A1CMI 38 
A1CMI N37  N4  N  0 1 Y N N N N N 7.396  12.541 6.161  -0.732 -5.387 0.120  N37  A1CMI 39 
A1CMI N38  N5  N  0 1 Y N N N N N 6.541  12.491 5.090  -2.103 -5.110 0.217  N38  A1CMI 40 
A1CMI C41  C30 C  0 1 Y N N N N N 8.228  12.927 -1.628 -6.628 0.566  0.286  C41  A1CMI 41 
A1CMI C42  C31 C  0 1 Y N N N N N 9.507  13.283 -1.085 -5.760 1.684  0.366  C42  A1CMI 42 
A1CMI C43  C32 C  0 1 Y N N N N N 10.672 13.181 -1.921 -6.300 2.950  0.642  C43  A1CMI 43 
A1CMI C44  C33 C  0 1 Y N N N N N 10.559 12.722 -3.201 -7.640 3.085  0.845  C44  A1CMI 44 
A1CMI C45  C34 C  0 1 Y N N N N N 9.314  12.345 -3.712 -8.489 1.982  0.790  C45  A1CMI 45 
A1CMI C46  C35 C  0 1 Y N N N N N 8.158  12.440 -2.941 -8.003 0.740  0.520  C46  A1CMI 46 
A1CMI H1   H1  H  0 1 N N N N N N 14.622 10.920 6.845  3.387  1.239  -2.994 H1   A1CMI 47 
A1CMI H2   H2  H  0 1 N N N N N N 13.781 12.440 7.302  3.254  -0.169 -1.913 H2   A1CMI 48 
A1CMI H3   H3  H  0 1 N N N N N N 12.883 10.885 7.294  1.871  0.309  -2.926 H3   A1CMI 49 
A1CMI H4   H4  H  0 1 N N N N N N 12.812 15.594 1.443  -1.113 3.033  -1.432 H4   A1CMI 50 
A1CMI H5   H5  H  0 1 N N N N N N 12.551 15.423 3.212  -2.075 4.265  -0.584 H5   A1CMI 51 
A1CMI H6   H6  H  0 1 N N N N N N 10.435 15.489 2.115  -1.914 1.347  -0.125 H6   A1CMI 52 
A1CMI H7   H7  H  0 1 N N N N N N 10.726 13.825 2.727  -1.784 2.318  1.362  H7   A1CMI 53 
A1CMI H8   H8  H  0 1 N N N N N N 8.582  14.191 2.063  -2.837 0.148  -0.360 H8   A1CMI 54 
A1CMI H9   H9  H  0 1 N N N N N N 5.698  11.285 2.696  -4.286 -3.783 1.233  H9   A1CMI 55 
A1CMI H10  H10 H  0 1 N N N N N N 7.316  11.470 1.939  -3.378 -2.287 1.562  H10  A1CMI 56 
A1CMI H11  H11 H  0 1 N N N N N N 9.274  9.463  5.836  2.350  -0.866 1.065  H11  A1CMI 57 
A1CMI H12  H12 H  0 1 N N N N N N 8.879  8.385  7.217  3.158  -2.353 1.612  H12  A1CMI 58 
A1CMI H13  H13 H  0 1 N N N N N N 11.610 11.641 1.263  1.969  3.982  2.442  H13  A1CMI 59 
A1CMI H14  H14 H  0 1 N N N N N N 15.081 8.921  5.999  6.480  1.673  -1.823 H14  A1CMI 60 
A1CMI H15  H15 H  0 1 N N N N N N 14.907 7.134  5.938  6.626  1.944  -0.070 H15  A1CMI 61 
A1CMI H16  H16 H  0 1 N N N N N N 14.352 8.139  4.556  7.793  0.893  -0.908 H16  A1CMI 62 
A1CMI H17  H17 H  0 1 N N N N N N 13.065 6.469  9.192  8.072  -1.988 -1.046 H17  A1CMI 63 
A1CMI H18  H18 H  0 1 N N N N N N 13.974 5.934  7.737  7.008  -2.572 -2.348 H18  A1CMI 64 
A1CMI H19  H19 H  0 1 N N N N N N 14.501 7.396  8.638  7.637  -0.908 -2.392 H19  A1CMI 65 
A1CMI H20  H20 H  0 1 N N N N N N 4.953  13.220 6.267  -3.471 -5.962 -1.126 H20  A1CMI 66 
A1CMI H21  H21 H  0 1 N N N N N N 4.932  13.737 4.547  -2.868 -7.061 0.138  H21  A1CMI 67 
A1CMI H22  H22 H  0 1 N N N N N N 4.483  12.054 4.984  -4.056 -5.799 0.548  H22  A1CMI 68 
A1CMI H23  H23 H  0 1 N N N N N N 6.081  12.735 -1.121 -6.750 -1.555 -0.092 H23  A1CMI 69 
A1CMI H24  H24 H  0 1 N N N N N N 15.858 14.662 6.003  -0.442 3.559  -3.936 H24  A1CMI 70 
A1CMI H25  H25 H  0 1 N N N N N N 13.145 13.118 1.312  0.066  4.906  0.060  H25  A1CMI 71 
A1CMI H26  H26 H  0 1 N N N N N N 14.386 13.988 2.276  -0.329 3.776  1.378  H26  A1CMI 72 
A1CMI H27  H27 H  0 1 N N N N N N 9.271  11.417 3.788  -0.769 -2.318 1.135  H27  A1CMI 73 
A1CMI H28  H28 H  0 1 N N N N N N 10.637 11.843 6.219  1.747  -4.044 1.587  H28  A1CMI 74 
A1CMI H29  H29 H  0 1 N N N N N N 9.782  12.983 7.312  1.917  -5.047 0.127  H29  A1CMI 75 
A1CMI H30  H30 H  0 1 N N N N N N 10.409 9.539  1.507  4.014  3.082  3.440  H30  A1CMI 76 
A1CMI H31  H31 H  0 1 N N N N N N 11.639 13.468 -1.535 -5.655 3.814  0.693  H31  A1CMI 77 
A1CMI H32  H32 H  0 1 N N N N N N 11.438 12.649 -3.824 -8.050 4.062  1.052  H32  A1CMI 78 
A1CMI H33  H33 H  0 1 N N N N N N 9.247  11.973 -4.724 -9.547 2.114  0.965  H33  A1CMI 79 
A1CMI H34  H34 H  0 1 N N N N N N 7.207  12.138 -3.355 -8.670 -0.109 0.485  H34  A1CMI 80 
# 
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 
A1CMI C45 C44  SING Y N 1  
A1CMI C45 C46  DOUB Y N 2  
A1CMI C44 C43  DOUB Y N 3  
A1CMI C46 C41  SING Y N 4  
A1CMI C43 C42  SING Y N 5  
A1CMI C41 C42  DOUB Y N 6  
A1CMI C41 C40  SING Y N 7  
A1CMI C42 C14  SING Y N 8  
A1CMI C40 C16  DOUB Y N 9  
A1CMI C14 O13  SING N N 10 
A1CMI C14 C15  DOUB Y N 11 
A1CMI C16 C15  SING Y N 12 
A1CMI C16 S17  SING N N 13 
A1CMI O13 C12  SING N N 14 
A1CMI S17 C18  SING N N 15 
A1CMI C12 C11  SING N N 16 
A1CMI C30 C29  DOUB Y N 17 
A1CMI C30 C8   SING Y N 18 
A1CMI C11 C10  SING N N 19 
A1CMI C10 N9   SING N N 20 
A1CMI C29 C28  SING Y N 21 
A1CMI C18 C19  SING N N 22 
A1CMI C8  N9   SING Y N 23 
A1CMI C8  C7   DOUB Y N 24 
A1CMI N9  C4   SING Y N 25 
A1CMI C28 CL31 SING N N 26 
A1CMI C28 C27  DOUB Y N 27 
A1CMI C19 C20  DOUB Y N 28 
A1CMI C19 N38  SING Y N 29 
A1CMI C20 C21  SING Y N 30 
A1CMI C7  C27  SING Y N 31 
A1CMI C7  C5   SING Y N 32 
A1CMI C27 C26  SING N N 33 
A1CMI C4  C2   SING N N 34 
A1CMI C4  C5   DOUB Y N 35 
A1CMI O1  C2   DOUB N N 36 
A1CMI N38 C39  SING N N 37 
A1CMI N38 N37  SING Y N 38 
A1CMI C2  O3   SING N N 39 
A1CMI C5  C6   SING N N 40 
A1CMI C33 C32  SING N N 41 
A1CMI C21 N37  DOUB Y N 42 
A1CMI C21 C22  SING N N 43 
A1CMI C26 C32  DOUB Y N 44 
A1CMI C26 C25  SING Y N 45 
A1CMI C32 N34  SING Y N 46 
A1CMI C22 S23  SING N N 47 
A1CMI C24 C25  SING N N 48 
A1CMI C24 S23  SING N N 49 
A1CMI C25 N35  DOUB Y N 50 
A1CMI N34 N35  SING Y N 51 
A1CMI N34 C36  SING N N 52 
A1CMI C6  H1   SING N N 53 
A1CMI C6  H2   SING N N 54 
A1CMI C6  H3   SING N N 55 
A1CMI C11 H4   SING N N 56 
A1CMI C11 H5   SING N N 57 
A1CMI C12 H6   SING N N 58 
A1CMI C12 H7   SING N N 59 
A1CMI C15 H8   SING N N 60 
A1CMI C18 H9   SING N N 61 
A1CMI C18 H10  SING N N 62 
A1CMI C24 H11  SING N N 63 
A1CMI C24 H12  SING N N 64 
A1CMI C30 H13  SING N N 65 
A1CMI C33 H14  SING N N 66 
A1CMI C33 H15  SING N N 67 
A1CMI C33 H16  SING N N 68 
A1CMI C36 H17  SING N N 69 
A1CMI C36 H18  SING N N 70 
A1CMI C36 H19  SING N N 71 
A1CMI C39 H20  SING N N 72 
A1CMI C39 H21  SING N N 73 
A1CMI C39 H22  SING N N 74 
A1CMI C40 H23  SING N N 75 
A1CMI O3  H24  SING N N 76 
A1CMI C10 H25  SING N N 77 
A1CMI C10 H26  SING N N 78 
A1CMI C20 H27  SING N N 79 
A1CMI C22 H28  SING N N 80 
A1CMI C22 H29  SING N N 81 
A1CMI C29 H30  SING N N 82 
A1CMI C43 H31  SING N N 83 
A1CMI C44 H32  SING N N 84 
A1CMI C45 H33  SING N N 85 
A1CMI C46 H34  SING N N 86 
# 
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 
A1CMI SMILES           ACDLabs              14.52   "O=C(O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2ccccc21)SCc1cc(CSCc2nn(C)c(C)c32)nn1C"                                                                                                                                                    
A1CMI InChI            InChI                1.06    "InChI=1S/C35H34ClN5O3S2/c1-20-31-29-11-10-27(36)33(31)32-21(2)39(3)38-28(32)19-45-17-23-15-24(40(4)37-23)18-46-25-14-22-8-5-6-9-26(22)30(16-25)44-13-7-12-41(29)34(20)35(42)43/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,42,43)" 
A1CMI InChIKey         InChI                1.06    CMYNVLPHUUEESY-UHFFFAOYSA-N                                                                                                                                                                                                       
A1CMI SMILES_CANONICAL CACTVS               3.385   "Cn1nc2CSCc3cc(CSc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccccc7c4)n(C)n3"                                                                                                                                                    
A1CMI SMILES           CACTVS               3.385   "Cn1nc2CSCc3cc(CSc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccccc7c4)n(C)n3"                                                                                                                                                    
A1CMI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CSc6cc7ccccc7c(c6)OCCCn3c1C(=O)O)C)C)Cl"                                                                                                                                                   
A1CMI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CSc6cc7ccccc7c(c6)OCCCn3c1C(=O)O)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 
A1CMI "SYSTEMATIC NAME" ACDLabs              14.52   "(15M,24S)-17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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)" 
A1CMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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 
A1CMI "Create component" 2025-08-06 RCSB 
A1CMI "Modify name"      2025-08-14 RCSB 
A1CMI "Initial release"  2025-10-08 RCSB 
# 
