data_A1CXF
# 
_chem_comp.id                                    A1CXF 
_chem_comp.name                                  "(3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-02 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        522.702 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CXF 
_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        9YIC 
_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 
A1CXF C10 C1  C 0 1 N N N N N N -23.559 10.102 32.721 -3.226 2.580  0.376  C10 A1CXF 1  
A1CXF C13 C2  C 0 1 Y N N N N N -24.695 10.726 29.104 0.344  1.447  -0.168 C13 A1CXF 2  
A1CXF C17 C3  C 0 1 N N N N N N -25.556 10.094 24.442 3.349  -1.873 0.188  C17 A1CXF 3  
A1CXF C20 C4  C 0 1 N N N N N N -26.608 7.721  23.076 1.799  -3.918 -1.225 C20 A1CXF 4  
A1CXF C21 C5  C 0 1 N N N N N N -27.088 8.109  24.462 3.149  -3.431 -1.755 C21 A1CXF 5  
A1CXF C22 C6  C 0 1 N N N N N N -26.038 8.895  25.227 3.365  -1.974 -1.338 C22 A1CXF 6  
A1CXF C26 C7  C 0 1 Y N N N N N -22.667 14.610 23.482 8.202  0.404  1.632  C26 A1CXF 7  
A1CXF C28 C8  C 0 1 Y N N N N N -21.169 15.476 21.803 9.794  1.140  0.003  C28 A1CXF 8  
A1CXF C01 C9  C 0 1 N N N N N N -23.051 14.386 32.644 -6.415 -0.674 1.987  C01 A1CXF 9  
A1CXF C02 C10 C 0 1 N N N N N N -21.630 14.183 33.132 -6.088 -0.873 0.506  C02 A1CXF 10 
A1CXF S03 S1  S 0 1 N N N N N N -21.065 15.576 33.648 -7.169 -2.159 -0.192 S03 A1CXF 11 
A1CXF C04 C11 C 0 1 N N N N N N -19.926 15.371 34.717 -8.794 -1.344 -0.154 C04 A1CXF 12 
A1CXF C05 C12 C 0 1 N N N N N N -20.453 14.742 35.969 -8.667 0.027  -0.825 C05 A1CXF 13 
A1CXF N06 N1  N 0 1 N N N N N N -21.632 13.728 35.670 -7.722 0.861  -0.078 N06 A1CXF 14 
A1CXF C07 C13 C 0 1 N N S N N N -21.597 13.111 34.211 -6.332 0.433  -0.256 C07 A1CXF 15 
A1CXF C08 C14 C 0 1 N N N N N N -22.671 12.068 34.026 -5.408 1.501  0.271  C08 A1CXF 16 
A1CXF N09 N2  N 0 1 N N N N N N -22.551 11.116 32.945 -4.124 1.542  -0.137 N09 A1CXF 17 
A1CXF C11 C15 C 0 1 Y N N N N N -24.399 10.543 31.506 -1.858 2.405  -0.231 C11 A1CXF 18 
A1CXF C12 C16 C 0 1 Y N N N N N -23.928 10.313 30.202 -0.923 1.609  0.397  C12 A1CXF 19 
A1CXF C14 C17 C 0 1 N N N N N N -24.191 10.472 27.666 1.349  0.590  0.497  C14 A1CXF 20 
A1CXF N15 N3  N 0 1 N N N N N N -24.903 11.032 26.541 2.569  0.432  -0.053 N15 A1CXF 21 
A1CXF C16 C18 C 0 1 N N S N N N -24.437 10.775 25.214 3.565  -0.417 0.605  C16 A1CXF 22 
A1CXF C18 C19 C 0 1 N N N N N N -25.054 9.701  23.068 1.999  -2.361 0.718  C18 A1CXF 23 
A1CXF C19 C20 C 0 1 N N N N N N -26.098 8.916  22.296 1.784  -3.817 0.301  C19 A1CXF 24 
A1CXF C23 C21 C 0 1 N N N N N N -24.048 12.048 24.497 4.948  0.023  0.198  C23 A1CXF 25 
A1CXF N24 N4  N 0 1 N N N N N N -22.715 12.170 23.961 6.016  -0.347 0.933  N24 A1CXF 26 
A1CXF C25 C22 C 0 1 Y N N N N N -22.210 13.322 23.241 7.286  0.150  0.620  C25 A1CXF 27 
A1CXF C27 C23 C 0 1 Y N N N N N -22.151 15.686 22.763 9.452  0.901  1.321  C27 A1CXF 28 
A1CXF C29 C24 C 0 1 Y N N N N N -20.706 14.194 21.561 8.886  0.883  -1.008 C29 A1CXF 29 
A1CXF C30 C25 C 0 1 Y N N N N N -21.225 13.121 22.280 7.632  0.391  -0.703 C30 A1CXF 30 
A1CXF O31 O1  O 0 1 N N N N N N -24.871 12.934 24.380 5.099  0.710  -0.790 O31 A1CXF 31 
A1CXF O32 O2  O 0 1 N N N N N N -23.200 9.798  27.485 1.074  0.029  1.539  O32 A1CXF 32 
A1CXF C33 C26 C 0 1 Y N N N N N -25.915 11.348 29.308 0.655  2.093  -1.365 C33 A1CXF 33 
A1CXF C34 C27 C 0 1 Y N N N N N -26.385 11.577 30.610 -0.289 2.887  -1.983 C34 A1CXF 34 
A1CXF C35 C28 C 0 1 Y N N N N N -25.617 11.172 31.709 -1.543 3.043  -1.418 C35 A1CXF 35 
A1CXF O36 O3  O 0 1 N N N N N N -23.624 12.027 34.781 -5.820 2.323  1.062  O36 A1CXF 36 
A1CXF C37 C29 C 0 1 N N N N N N -20.779 13.731 31.968 -4.624 -1.295 0.355  C37 A1CXF 37 
A1CXF H1  H1  H 0 1 N N N N N N -24.202 10.010 33.609 -3.618 3.562  0.112  H1  A1CXF 38 
A1CXF H2  H2  H 0 1 N N N N N N -23.079 9.134  32.514 -3.156 2.496  1.460  H2  A1CXF 39 
A1CXF H3  H3  H 0 1 N N N N N N -26.389 10.803 24.327 4.146  -2.491 0.602  H3  A1CXF 40 
A1CXF H4  H4  H 0 1 N N N N N N -27.445 7.268  22.524 1.002  -3.300 -1.639 H4  A1CXF 41 
A1CXF H5  H5  H 0 1 N N N N N N -25.794 6.988  23.175 1.646  -4.956 -1.523 H5  A1CXF 42 
A1CXF H6  H6  H 0 1 N N N N N N -27.993 8.726  24.365 3.946  -4.049 -1.342 H6  A1CXF 43 
A1CXF H7  H7  H 0 1 N N N N N N -27.327 7.194  25.024 3.160  -3.503 -2.843 H7  A1CXF 44 
A1CXF H8  H8  H 0 1 N N N N N N -25.181 8.237  25.435 2.568  -1.356 -1.751 H8  A1CXF 45 
A1CXF H9  H9  H 0 1 N N N N N N -26.473 9.242  26.176 4.326  -1.627 -1.715 H9  A1CXF 46 
A1CXF H10 H10 H 0 1 N N N N N N -23.427 14.779 24.231 7.935  0.218  2.662  H10 A1CXF 47 
A1CXF H11 H11 H 0 1 N N N N N N -20.768 16.311 21.247 10.773 1.529  -0.238 H11 A1CXF 48 
A1CXF H12 H12 H 0 1 N N N N N N -23.683 14.716 33.482 -6.257 -1.610 2.523  H12 A1CXF 49 
A1CXF H13 H13 H 0 1 N N N N N N -23.061 15.151 31.854 -5.766 0.097  2.402  H13 A1CXF 50 
A1CXF H14 H14 H 0 1 N N N N N N -23.439 13.439 32.242 -7.456 -0.367 2.091  H14 A1CXF 51 
A1CXF H15 H15 H 0 1 N N N N N N -19.149 14.720 34.290 -9.521 -1.951 -0.695 H15 A1CXF 52 
A1CXF H16 H16 H 0 1 N N N N N N -19.489 16.349 34.965 -9.117 -1.218 0.880  H16 A1CXF 53 
A1CXF H17 H17 H 0 1 N N N N N N -19.635 14.200 36.466 -8.307 -0.101 -1.846 H17 A1CXF 54 
A1CXF H18 H18 H 0 1 N N N N N N -20.826 15.534 36.635 -9.642 0.514  -0.843 H18 A1CXF 55 
A1CXF H19 H19 H 0 1 N N N N N N -22.500 14.211 35.786 -7.966 0.896  0.901  H19 A1CXF 56 
A1CXF H21 H21 H 0 1 N N N N N N -20.629 12.596 34.119 -6.135 0.277  -1.317 H21 A1CXF 57 
A1CXF H22 H22 H 0 1 N N N N N N -21.756 11.159 32.340 -3.795 0.885  -0.769 H22 A1CXF 58 
A1CXF H23 H23 H 0 1 N N N N N N -22.980 9.820  30.047 -1.171 1.111  1.323  H23 A1CXF 59 
A1CXF H24 H24 H 0 1 N N N N N N -25.716 11.595 26.689 2.787  0.880  -0.885 H24 A1CXF 60 
A1CXF H25 H25 H 0 1 N N N N N N -23.567 10.103 25.244 3.459  -0.329 1.687  H25 A1CXF 61 
A1CXF H26 H26 H 0 1 N N N N N N -24.152 9.081  23.181 1.988  -2.289 1.806  H26 A1CXF 62 
A1CXF H27 H27 H 0 1 N N N N N N -24.804 10.612 22.505 1.202  -1.743 0.305  H27 A1CXF 63 
A1CXF H28 H28 H 0 1 N N N N N N -26.946 9.580  22.071 0.822  -4.165 0.678  H28 A1CXF 64 
A1CXF H29 H29 H 0 1 N N N N N N -25.651 8.561  21.356 2.581  -4.435 0.714  H29 A1CXF 65 
A1CXF H30 H30 H 0 1 N N N N N N -22.091 11.400 24.096 5.904  -0.959 1.677  H30 A1CXF 66 
A1CXF H31 H31 H 0 1 N N N N N N -22.515 16.685 22.952 10.164 1.102  2.108  H31 A1CXF 67 
A1CXF H32 H32 H 0 1 N N N N N N -19.943 14.027 20.815 9.156  1.071  -2.037 H32 A1CXF 68 
A1CXF H33 H33 H 0 1 N N N N N N -20.859 12.123 22.090 6.923  0.191  -1.493 H33 A1CXF 69 
A1CXF H34 H34 H 0 1 N N N N N N -26.508 11.659 28.460 1.633  1.973  -1.806 H34 A1CXF 70 
A1CXF H35 H35 H 0 1 N N N N N N -27.336 12.064 30.764 -0.049 3.388  -2.909 H35 A1CXF 71 
A1CXF H36 H36 H 0 1 N N N N N N -25.973 11.350 32.713 -2.279 3.665  -1.906 H36 A1CXF 72 
A1CXF H37 H37 H 0 1 N N N N N N -19.744 13.579 32.307 -4.458 -2.229 0.891  H37 A1CXF 73 
A1CXF H38 H38 H 0 1 N N N N N N -21.176 12.786 31.569 -4.394 -1.436 -0.701 H38 A1CXF 74 
A1CXF H39 H39 H 0 1 N N N N N N -20.798 14.499 31.180 -3.979 -0.520 0.767  H39 A1CXF 75 
# 
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 
A1CXF C29 C28 DOUB Y N 1  
A1CXF C29 C30 SING Y N 2  
A1CXF C28 C27 SING Y N 3  
A1CXF C30 C25 DOUB Y N 4  
A1CXF C19 C18 SING N N 5  
A1CXF C19 C20 SING N N 6  
A1CXF C27 C26 DOUB Y N 7  
A1CXF C18 C17 SING N N 8  
A1CXF C20 C21 SING N N 9  
A1CXF C25 C26 SING Y N 10 
A1CXF C25 N24 SING N N 11 
A1CXF N24 C23 SING N N 12 
A1CXF O31 C23 DOUB N N 13 
A1CXF C17 C16 SING N N 14 
A1CXF C17 C22 SING N N 15 
A1CXF C21 C22 SING N N 16 
A1CXF C23 C16 SING N N 17 
A1CXF C16 N15 SING N N 18 
A1CXF N15 C14 SING N N 19 
A1CXF O32 C14 DOUB N N 20 
A1CXF C14 C13 SING N N 21 
A1CXF C13 C33 DOUB Y N 22 
A1CXF C13 C12 SING Y N 23 
A1CXF C33 C34 SING Y N 24 
A1CXF C12 C11 DOUB Y N 25 
A1CXF C34 C35 DOUB Y N 26 
A1CXF C11 C35 SING Y N 27 
A1CXF C11 C10 SING N N 28 
A1CXF C37 C02 SING N N 29 
A1CXF C01 C02 SING N N 30 
A1CXF C10 N09 SING N N 31 
A1CXF N09 C08 SING N N 32 
A1CXF C02 S03 SING N N 33 
A1CXF C02 C07 SING N N 34 
A1CXF S03 C04 SING N N 35 
A1CXF C08 C07 SING N N 36 
A1CXF C08 O36 DOUB N N 37 
A1CXF C07 N06 SING N N 38 
A1CXF C04 C05 SING N N 39 
A1CXF N06 C05 SING N N 40 
A1CXF C10 H1  SING N N 41 
A1CXF C10 H2  SING N N 42 
A1CXF C17 H3  SING N N 43 
A1CXF C20 H4  SING N N 44 
A1CXF C20 H5  SING N N 45 
A1CXF C21 H6  SING N N 46 
A1CXF C21 H7  SING N N 47 
A1CXF C22 H8  SING N N 48 
A1CXF C22 H9  SING N N 49 
A1CXF C26 H10 SING N N 50 
A1CXF C28 H11 SING N N 51 
A1CXF C01 H12 SING N N 52 
A1CXF C01 H13 SING N N 53 
A1CXF C01 H14 SING N N 54 
A1CXF C04 H15 SING N N 55 
A1CXF C04 H16 SING N N 56 
A1CXF C05 H17 SING N N 57 
A1CXF C05 H18 SING N N 58 
A1CXF N06 H19 SING N N 59 
A1CXF C07 H21 SING N N 60 
A1CXF N09 H22 SING N N 61 
A1CXF C12 H23 SING N N 62 
A1CXF N15 H24 SING N N 63 
A1CXF C16 H25 SING N N 64 
A1CXF C18 H26 SING N N 65 
A1CXF C18 H27 SING N N 66 
A1CXF C19 H28 SING N N 67 
A1CXF C19 H29 SING N N 68 
A1CXF N24 H30 SING N N 69 
A1CXF C27 H31 SING N N 70 
A1CXF C29 H32 SING N N 71 
A1CXF C30 H33 SING N N 72 
A1CXF C33 H34 SING N N 73 
A1CXF C34 H35 SING N N 74 
A1CXF C35 H36 SING N N 75 
A1CXF C37 H37 SING N N 76 
A1CXF C37 H38 SING N N 77 
A1CXF C37 H39 SING N N 78 
# 
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 
A1CXF SMILES           ACDLabs              14.52   "CC1(C)SCCNC1C(=O)NCc1cccc(c1)C(=O)NC(C(=O)Nc1ccccc1)C1CCCCC1"                                                                                                                                                                                  
A1CXF InChI            InChI                1.06    "InChI=1S/C29H38N4O3S/c1-29(2)25(30-16-17-37-29)28(36)31-19-20-10-9-13-22(18-20)26(34)33-24(21-11-5-3-6-12-21)27(35)32-23-14-7-4-8-15-23/h4,7-10,13-15,18,21,24-25,30H,3,5-6,11-12,16-17,19H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t24-,25-/m0/s1" 
A1CXF InChIKey         InChI                1.06    FFWQWZAOWMZJCB-DQEYMECFSA-N                                                                                                                                                                                                                     
A1CXF SMILES_CANONICAL CACTVS               3.385   "CC1(C)SCCN[C@H]1C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4"                                                                                                                                                                         
A1CXF SMILES           CACTVS               3.385   "CC1(C)SCCN[CH]1C(=O)NCc2cccc(c2)C(=O)N[CH](C3CCCCC3)C(=O)Nc4ccccc4"                                                                                                                                                                            
A1CXF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1([C@@H](NCCS1)C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4)C"                                                                                                                                                                      
A1CXF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(C(NCCS1)C(=O)NCc2cccc(c2)C(=O)NC(C3CCCCC3)C(=O)Nc4ccccc4)C"                                                                                                                                                                                
# 
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 
A1CXF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide"                           
A1CXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}-[[3-[[(1~{S})-1-cyclohexyl-2-oxidanylidene-2-phenylazanyl-ethyl]carbamoyl]phenyl]methyl]-2,2-dimethyl-thiomorpholine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CXF "Create component" 2025-10-02 RCSB 
A1CXF "Initial release"  2025-10-15 RCSB 
# 
