data_A1D63
# 
_chem_comp.id                                    A1D63 
_chem_comp.name                                  "(2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PD 168368" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        554.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D63 
_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        8YRZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D63 CAK C1  C 0  1 N N N N N N 134.196 125.888 114.145 3.805  -1.167 1.059  CAK A1D63 1  
A1D63 CAL C2  C 0  1 N N N N N N 133.401 127.141 114.114 2.977  -1.223 2.345  CAL A1D63 2  
A1D63 CAM C3  C 0  1 N N N N N N 135.197 125.983 115.246 5.294  -1.170 1.411  CAM A1D63 3  
A1D63 CAN C4  C 0  1 N N N N N N 132.690 127.446 115.426 3.299  -0.004 3.212  CAN A1D63 4  
A1D63 CAO C5  C 0  1 N N N N N N 134.804 126.914 116.292 5.615  0.049  2.278  CAO A1D63 5  
A1D63 CAP C6  C 0  1 N N N N N N 133.394 126.799 116.529 4.787  -0.006 3.563  CAP A1D63 6  
A1D63 CAQ C7  C 0  1 N N N N N N 134.995 125.764 112.883 3.465  0.110  0.289  CAQ A1D63 7  
A1D63 CAR C8  C 0  1 Y N N N N N 133.389 124.785 114.310 3.489  -2.368 0.206  CAR A1D63 8  
A1D63 CAS C9  C 0  1 Y N N N N N 133.922 123.626 114.814 2.176  -2.774 0.058  CAS A1D63 9  
A1D63 CAT C10 C 0  1 N N S N N N 133.521 124.479 109.680 0.096  -0.223 -1.493 CAT A1D63 10 
A1D63 CAU C11 C 0  1 N N N N N N 134.345 124.551 110.908 1.556  -0.364 -1.149 CAU A1D63 11 
A1D63 CAV C12 C 0  1 N N N N N N 134.234 123.458 108.744 -0.144 1.137  -2.152 CAV A1D63 12 
A1D63 CAW C13 C 0  1 Y N N N N N 133.112 122.557 114.992 1.896  -3.880 -0.730 CAW A1D63 13 
A1D63 CAX C14 C 0  1 N N N N N N 132.078 124.174 109.998 -0.310 -1.337 -2.460 CAX A1D63 14 
A1D63 CAY C15 C 0  1 Y N N N N N 131.266 123.805 114.177 4.238  -4.074 -1.149 CAY A1D63 15 
A1D63 CAZ C16 C 0  1 Y N N N N N 133.642 123.304 107.336 0.299  2.233  -1.217 CAZ A1D63 16 
A1D63 CBA C17 C 0  1 Y N N N N N 131.787 122.654 114.667 2.951  -4.539 -1.343 CBA A1D63 17 
A1D63 CBB C18 C 0  1 Y N N N N N 132.792 122.388 106.936 1.641  2.812  -1.126 CBB A1D63 18 
A1D63 CBC C19 C 0  1 Y N N N N N 133.919 124.098 106.345 -0.465 2.869  -0.314 CBC A1D63 19 
A1D63 CBD C20 C 0  1 Y N N N N N 132.537 122.636 105.676 1.574  3.793  -0.121 CBD A1D63 20 
A1D63 CBE C21 C 0  1 N N N N N N 134.560 126.347 108.704 -2.048 -0.223 -0.336 CBE A1D63 21 
A1D63 CBF C22 C 0  1 Y N N N N N 132.228 121.359 107.536 2.845  2.580  -1.794 CBF A1D63 22 
A1D63 CBG C23 C 0  1 Y N N N N N 131.708 121.885 104.970 2.715  4.524  0.195  CBG A1D63 23 
A1D63 CBH C24 C 0  1 Y N N N N N 131.351 120.547 106.858 3.954  3.308  -1.467 CBH A1D63 24 
A1D63 CBI C25 C 0  1 Y N N N N N 131.086 120.809 105.544 3.893  4.279  -0.476 CBI A1D63 25 
A1D63 CBJ C26 C 0  1 Y N N N N N 135.340 128.216 107.670 -4.183 -0.317 0.711  CBJ A1D63 26 
A1D63 CBK C27 C 0  1 Y N N N N N 136.688 127.963 107.765 -4.818 -0.910 -0.372 CBK A1D63 27 
A1D63 CBL C28 C 0  1 Y N N N N N 134.879 129.412 107.191 -4.937 0.269  1.719  CBL A1D63 28 
A1D63 CBM C29 C 0  1 Y N N N N N 137.539 128.941 107.364 -6.197 -0.912 -0.445 CBM A1D63 29 
A1D63 CBN C30 C 0  1 Y N N N N N 135.734 130.378 106.818 -6.316 0.259  1.642  CBN A1D63 30 
A1D63 CBO C31 C 0  1 Y N N N N N 137.059 130.127 106.903 -6.945 -0.323 0.558  CBO A1D63 31 
A1D63 NAE N1  N 0  1 N N N N N N 134.202 125.611 111.686 2.028  0.143  0.007  NAE A1D63 32 
A1D63 NAF N2  N 0  1 Y N N N N N 132.097 124.851 114.023 4.467  -3.016 -0.396 NAF A1D63 33 
A1D63 NAG N3  N 0  1 N N N N N N 133.452 125.744 109.018 -0.706 -0.321 -0.271 NAG A1D63 34 
A1D63 NAH N4  N 0  1 Y N N N N N 133.227 123.694 105.321 0.281  3.803  0.352  NAH A1D63 35 
A1D63 NAI N5  N 0  1 N N N N N N 134.369 127.430 108.006 -2.785 -0.314 0.789  NAI A1D63 36 
A1D63 NAJ N6  N 1  1 N N N N N N 137.899 131.036 106.559 -8.423 -0.332 0.478  NAJ A1D63 37 
A1D63 OAA O1  O 0  1 N N N N N N 135.152 123.673 111.115 2.307  -0.933 -1.913 OAA A1D63 38 
A1D63 OAB O2  O 0  1 N N N N N N 135.640 125.884 108.985 -2.594 -0.053 -1.409 OAB A1D63 39 
A1D63 OAC O3  O -1 1 N N N N N N 138.819 130.992 106.934 -9.084 0.174  1.368  OAC A1D63 40 
A1D63 OAD O4  O 0  1 N N N N N N 137.602 131.787 105.965 -8.979 -0.845 -0.477 OAD A1D63 41 
A1D63 H1  H1  H 0  1 N N N N N N 134.078 127.977 113.883 1.916  -1.221 2.094  H1  A1D63 42 
A1D63 H2  H2  H 0  1 N N N N N N 132.644 127.053 113.321 3.219  -2.133 2.894  H2  A1D63 43 
A1D63 H3  H3  H 0  1 N N N N N N 135.322 124.986 115.693 5.536  -2.080 1.960  H3  A1D63 44 
A1D63 H4  H4  H 0  1 N N N N N N 136.155 126.317 114.821 5.884  -1.130 0.495  H4  A1D63 45 
A1D63 H5  H5  H 0  1 N N N N N N 132.675 128.534 115.590 3.056  0.906  2.663  H5  A1D63 46 
A1D63 H6  H6  H 0  1 N N N N N N 131.658 127.068 115.379 2.709  -0.043 4.127  H6  A1D63 47 
A1D63 H7  H7  H 0  1 N N N N N N 135.352 126.679 117.217 6.676  0.048  2.529  H7  A1D63 48 
A1D63 H8  H8  H 0  1 N N N N N N 135.040 127.941 115.977 5.373  0.959  1.729  H8  A1D63 49 
A1D63 H9  H9  H 0  1 N N N N N N 133.135 127.293 117.477 5.016  0.862  4.181  H9  A1D63 50 
A1D63 H10 H10 H 0  1 N N N N N N 133.111 125.737 116.579 5.030  -0.916 4.112  H10 A1D63 51 
A1D63 H11 H11 H 0  1 N N N N N N 135.650 124.885 112.976 3.738  0.979  0.888  H11 A1D63 52 
A1D63 H12 H12 H 0  1 N N N N N N 135.610 126.670 112.775 4.020  0.127  -0.649 H12 A1D63 53 
A1D63 HAX H13 H 0  1 N N N N N N 134.971 123.568 115.065 1.379  -2.237 0.550  HAX A1D63 54 
A1D63 H13 H14 H 0  1 N N N N N N 134.199 122.473 109.233 0.427  1.197  -3.079 H13 A1D63 55 
A1D63 H14 H15 H 0  1 N N N N N N 135.281 123.777 108.635 -1.205 1.253  -2.371 H14 A1D63 56 
A1D63 HA0 H16 H 0  1 N N N N N N 133.509 121.634 115.388 0.879  -4.221 -0.863 HA0 A1D63 57 
A1D63 H15 H17 H 0  1 N N N N N N 131.676 124.954 110.661 -0.139 -2.306 -1.991 H15 A1D63 58 
A1D63 H16 H18 H 0  1 N N N N N N 131.495 124.149 109.066 -1.366 -1.235 -2.709 H16 A1D63 59 
A1D63 H17 H19 H 0  1 N N N N N N 132.012 123.197 110.498 0.286  -1.263 -3.370 H17 A1D63 60 
A1D63 HA4 H20 H 0  1 N N N N N N 130.220 123.880 113.919 5.066  -4.582 -1.622 HA4 A1D63 61 
A1D63 HBA H21 H 0  1 N N N N N N 131.144 121.797 114.803 2.770  -5.406 -1.960 HBA A1D63 62 
A1D63 HBC H22 H 0  1 N N N N N N 134.598 124.938 106.368 -1.512 2.672  -0.140 HBC A1D63 63 
A1D63 HBF H23 H 0  1 N N N N N N 132.457 121.152 108.571 2.900  1.826  -2.566 HBF A1D63 64 
A1D63 HBG H24 H 0  1 N N N N N N 131.520 122.122 103.933 2.678  5.281  0.965  HBG A1D63 65 
A1D63 HBH H25 H 0  1 N N N N N N 130.878 119.714 107.357 4.885  3.128  -1.984 HBH A1D63 66 
A1D63 HBI H26 H 0  1 N N N N N N 130.408 120.188 104.977 4.777  4.846  -0.229 HBI A1D63 67 
A1D63 HBK H27 H 0  1 N N N N N N 137.056 127.021 108.145 -4.234 -1.370 -1.155 HBK A1D63 68 
A1D63 HBL H28 H 0  1 N N N N N N 133.815 129.581 107.112 -4.446 0.731  2.563  HBL A1D63 69 
A1D63 HBM H29 H 0  1 N N N N N N 138.605 128.776 107.411 -6.692 -1.374 -1.287 HBM A1D63 70 
A1D63 HBN H30 H 0  1 N N N N N N 135.372 131.330 106.460 -6.903 0.719  2.424  HBN A1D63 71 
A1D63 HAE H31 H 0  1 N N N N N N 133.536 126.316 111.442 1.416  0.529  0.653  HAE A1D63 72 
A1D63 HAG H32 H 0  1 N N N N N N 132.568 126.157 108.800 -0.270 -0.457 0.585  HAG A1D63 73 
A1D63 HAH H33 H 0  1 N N N N N N 133.222 124.118 104.415 -0.052 4.385  1.052  HAH A1D63 74 
A1D63 HAI H34 H 0  1 N N N N N N 133.439 127.662 107.720 -2.348 -0.377 1.652  HAI A1D63 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 
A1D63 CBG CBI DOUB Y N 1  
A1D63 CBG CBD SING Y N 2  
A1D63 NAH CBD SING Y N 3  
A1D63 NAH CBC SING Y N 4  
A1D63 CBI CBH SING Y N 5  
A1D63 CBD CBB DOUB Y N 6  
A1D63 OAD NAJ DOUB N N 7  
A1D63 CBC CAZ DOUB Y N 8  
A1D63 NAJ CBO SING N N 9  
A1D63 NAJ OAC SING N N 10 
A1D63 CBN CBO DOUB Y N 11 
A1D63 CBN CBL SING Y N 12 
A1D63 CBH CBF DOUB Y N 13 
A1D63 CBO CBM SING Y N 14 
A1D63 CBB CAZ SING Y N 15 
A1D63 CBB CBF SING Y N 16 
A1D63 CBL CBJ DOUB Y N 17 
A1D63 CAZ CAV SING N N 18 
A1D63 CBM CBK DOUB Y N 19 
A1D63 CBJ CBK SING Y N 20 
A1D63 CBJ NAI SING N N 21 
A1D63 NAI CBE SING N N 22 
A1D63 CBE OAB DOUB N N 23 
A1D63 CBE NAG SING N N 24 
A1D63 CAV CAT SING N N 25 
A1D63 NAG CAT SING N N 26 
A1D63 CAT CAX SING N N 27 
A1D63 CAT CAU SING N N 28 
A1D63 CAU OAA DOUB N N 29 
A1D63 CAU NAE SING N N 30 
A1D63 NAE CAQ SING N N 31 
A1D63 CAQ CAK SING N N 32 
A1D63 NAF CAY DOUB Y N 33 
A1D63 NAF CAR SING Y N 34 
A1D63 CAL CAK SING N N 35 
A1D63 CAL CAN SING N N 36 
A1D63 CAK CAR SING N N 37 
A1D63 CAK CAM SING N N 38 
A1D63 CAY CBA SING Y N 39 
A1D63 CAR CAS DOUB Y N 40 
A1D63 CBA CAW DOUB Y N 41 
A1D63 CAS CAW SING Y N 42 
A1D63 CAM CAO SING N N 43 
A1D63 CAN CAP SING N N 44 
A1D63 CAO CAP SING N N 45 
A1D63 CAL H1  SING N N 46 
A1D63 CAL H2  SING N N 47 
A1D63 CAM H3  SING N N 48 
A1D63 CAM H4  SING N N 49 
A1D63 CAN H5  SING N N 50 
A1D63 CAN H6  SING N N 51 
A1D63 CAO H7  SING N N 52 
A1D63 CAO H8  SING N N 53 
A1D63 CAP H9  SING N N 54 
A1D63 CAP H10 SING N N 55 
A1D63 CAQ H11 SING N N 56 
A1D63 CAQ H12 SING N N 57 
A1D63 CAS HAX SING N N 58 
A1D63 CAV H13 SING N N 59 
A1D63 CAV H14 SING N N 60 
A1D63 CAW HA0 SING N N 61 
A1D63 CAX H15 SING N N 62 
A1D63 CAX H16 SING N N 63 
A1D63 CAX H17 SING N N 64 
A1D63 CAY HA4 SING N N 65 
A1D63 CBA HBA SING N N 66 
A1D63 CBC HBC SING N N 67 
A1D63 CBF HBF SING N N 68 
A1D63 CBG HBG SING N N 69 
A1D63 CBH HBH SING N N 70 
A1D63 CBI HBI SING N N 71 
A1D63 CBK HBK SING N N 72 
A1D63 CBL HBL SING N N 73 
A1D63 CBM HBM SING N N 74 
A1D63 CBN HBN SING N N 75 
A1D63 NAE HAE SING N N 76 
A1D63 NAG HAG SING N N 77 
A1D63 NAH HAH SING N N 78 
A1D63 NAI HAI SING N N 79 
# 
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 
A1D63 InChI            InChI                1.06  "InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1" 
A1D63 InChIKey         InChI                1.06  AFDXUTWMFMAQJO-PMERELPUSA-N                                                                                                                                                                                                           
A1D63 SMILES_CANONICAL CACTVS               3.385 "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5"                                                                                                                                                   
A1D63 SMILES           CACTVS               3.385 "C[C](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5"                                                                                                                                                     
A1D63 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]"                                                                                                                                                    
A1D63 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D63 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D63 
_pdbx_chem_comp_synonyms.name         "PD 168368" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D63 "Create component" 2024-03-27 PDBC 
A1D63 "Initial release"  2025-07-09 RCSB 
# 
