data_A1A4S
# 
_chem_comp.id                                    A1A4S 
_chem_comp.name                                  "N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H35 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-05 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        577.739 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4S 
_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        9COV 
_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 
A1A4S C11 C1  C 0 1 N N N N N N -23.253 -16.670 -8.749  3.181   0.855  0.587  C11 A1A4S 1  
A1A4S C13 C2  C 0 1 N N N N N N -23.358 -17.743 -4.036  -1.387  -2.799 -0.274 C13 A1A4S 2  
A1A4S C14 C3  C 0 1 Y N N N N N -24.011 -19.127 -4.228  -2.657  -3.013 0.509  C14 A1A4S 3  
A1A4S C15 C4  C 0 1 Y N N N N N -25.572 -20.569 -5.396  -3.792  -3.195 2.609  C15 A1A4S 4  
A1A4S C16 C5  C 0 1 Y N N N N N -25.198 -21.641 -4.577  -4.986  -3.403 1.945  C16 A1A4S 5  
A1A4S C17 C6  C 0 1 Y N N N N N -24.230 -21.457 -3.583  -5.015  -3.423 0.563  C17 A1A4S 6  
A1A4S C18 C7  C 0 1 Y N N N N N -23.640 -20.200 -3.409  -3.850  -3.227 -0.155 C18 A1A4S 7  
A1A4S C19 C8  C 0 1 Y N N N N N -24.979 -19.313 -5.222  -2.627  -2.999 1.891  C19 A1A4S 8  
A1A4S C20 C9  C 0 1 N N N N N N -20.688 -14.485 -8.858  4.080   -1.968 0.581  C20 A1A4S 9  
A1A4S C23 C10 C 0 1 Y N N N N N -24.263 -15.599 -9.254  3.405   2.314  0.496  C23 A1A4S 10 
A1A4S C01 C11 C 0 1 N N N N N N -20.270 -22.590 -6.446  -6.704  1.308  -1.490 C01 A1A4S 11 
A1A4S C02 C12 C 0 1 N N N N N N -20.044 -21.368 -5.535  -5.608  0.673  -0.632 C02 A1A4S 12 
A1A4S C03 C13 C 0 1 N N N N N N -19.731 -20.074 -6.308  -4.407  0.325  -1.514 C03 A1A4S 13 
A1A4S C05 C14 C 0 1 N N N N N N -21.235 -18.335 -5.196  -2.199  -0.674 -1.260 C05 A1A4S 14 
A1A4S C06 C15 C 0 1 N N R N N N -22.428 -17.355 -5.202  -1.120  -1.299 -0.414 C06 A1A4S 15 
A1A4S C08 C16 C 0 1 N N N N N N -21.622 -14.624 -6.496  1.661   -1.630 0.051  C08 A1A4S 16 
A1A4S C09 C17 C 0 1 N N S N N N -21.043 -15.423 -7.688  3.093   -1.362 -0.419 C09 A1A4S 17 
A1A4S C21 C18 C 0 1 Y N N N N N -19.947 -15.140 -10.040 5.484   -1.811 0.058  C21 A1A4S 18 
A1A4S C24 C19 C 0 1 Y N N N N N -19.422 -22.585 -7.730  -7.886  1.652  -0.622 C24 A1A4S 19 
A1A4S C25 C20 C 0 1 Y N N N N N -20.034 -22.336 -8.965  -8.900  0.728  -0.419 C25 A1A4S 20 
A1A4S C26 C21 C 0 1 Y N N N N N -19.229 -22.340 -10.110 -9.966  1.086  0.393  C26 A1A4S 21 
A1A4S C27 C22 C 0 1 Y N N N N N -17.859 -22.592 -9.987  -9.983  2.342  0.968  C27 A1A4S 22 
A1A4S C29 C23 C 0 1 Y N N N N N -18.049 -22.834 -7.663  -7.971  2.890  -0.013 C29 A1A4S 23 
A1A4S C30 C24 C 0 1 Y N N N N N -23.992 -14.231 -9.399  3.754   2.904  -0.720 C30 A1A4S 24 
A1A4S C32 C25 C 0 1 Y N N N N N -26.161 -13.824 -10.212 3.832   4.993  0.248  C32 A1A4S 25 
A1A4S C33 C26 C 0 1 Y N N N N N -26.509 -15.175 -10.104 3.485   4.487  1.487  C33 A1A4S 26 
A1A4S C34 C27 C 0 1 Y N N N N N -25.541 -16.065 -9.623  3.265   3.128  1.626  C34 A1A4S 27 
A1A4S C35 C28 C 0 1 Y N N N N N -19.281 -16.380 -10.102 6.347   -0.638 0.213  C35 A1A4S 28 
A1A4S C36 C29 C 0 1 Y N N N N N -18.779 -16.498 -11.399 7.555   -0.954 -0.436 C36 A1A4S 29 
A1A4S C38 C30 C 0 1 Y N N N N N -19.816 -14.558 -11.305 6.184   -2.724 -0.635 C38 A1A4S 30 
A1A4S C39 C31 C 0 1 Y N N N N N -19.052 -17.419 -9.185  6.192   0.606  0.828  C39 A1A4S 31 
A1A4S C40 C32 C 0 1 Y N N N N N -18.342 -18.566 -9.535  7.215   1.511  0.797  C40 A1A4S 32 
A1A4S C41 C33 C 0 1 Y N N N N N -17.849 -18.678 -10.834 8.408   1.204  0.158  C41 A1A4S 33 
A1A4S C42 C34 C 0 1 Y N N N N N -18.062 -17.646 -11.755 8.583   -0.018 -0.455 C42 A1A4S 34 
A1A4S N04 N1  N 0 1 N N N N N N -20.886 -19.159 -6.367  -3.358  -0.283 -0.692 N04 A1A4S 35 
A1A4S N10 N2  N 0 1 N N N N N N -21.907 -16.554 -8.112  3.314   0.083  -0.510 N10 A1A4S 36 
A1A4S N28 N3  N 0 1 Y N N N N N -17.321 -22.827 -8.784  -9.000  3.195  0.753  N28 A1A4S 37 
A1A4S N31 N4  N 0 1 Y N N N N N -24.936 -13.398 -9.863  3.952   4.202  -0.802 N31 A1A4S 38 
A1A4S N37 N5  N 0 1 Y N N N N N -19.119 -15.393 -12.080 7.422   -2.227 -0.943 N37 A1A4S 39 
A1A4S O12 O1  O 0 1 N N N N N N -20.575 -18.442 -4.204  -2.025  -0.522 -2.450 O12 A1A4S 40 
A1A4S O22 O2  O 0 1 N N N N N N -23.635 -17.790 -8.931  2.883   0.352  1.653  O22 A1A4S 41 
A1A4S S07 S1  S 0 1 N N N N N N -21.859 -15.631 -4.980  0.492   -1.043 -1.206 S07 A1A4S 42 
A1A4S H1  H1  H 0 1 N N N N N N -22.769 -17.758 -3.107  -0.554  -3.269 0.249  H1  A1A4S 43 
A1A4S H2  H2  H 0 1 N N N N N N -24.153 -16.987 -3.954  -1.491  -3.244 -1.264 H2  A1A4S 44 
A1A4S H3  H3  H 0 1 N N N N N N -26.319 -20.711 -6.163  -3.769  -3.184 3.689  H3  A1A4S 45 
A1A4S H4  H4  H 0 1 N N N N N N -25.656 -22.610 -4.712  -5.897  -3.556 2.506  H4  A1A4S 46 
A1A4S H5  H5  H 0 1 N N N N N N -23.939 -22.283 -2.952  -5.948  -3.586 0.045  H5  A1A4S 47 
A1A4S H6  H6  H 0 1 N N N N N N -22.895 -20.057 -2.640  -3.872  -3.242 -1.235 H6  A1A4S 48 
A1A4S H7  H7  H 0 1 N N N N N N -25.268 -18.487 -5.855  -1.694  -2.836 2.409  H7  A1A4S 49 
A1A4S H8  H8  H 0 1 N N N N N N -20.050 -13.680 -8.464  3.989   -1.453 1.538  H8  A1A4S 50 
A1A4S H9  H9  H 0 1 N N N N N N -21.625 -14.056 -9.243  3.858   -3.026 0.715  H9  A1A4S 51 
A1A4S H10 H10 H 0 1 N N N N N N -21.331 -22.614 -6.734  -6.320  2.216  -1.957 H10 A1A4S 52 
A1A4S H11 H11 H 0 1 N N N N N N -20.024 -23.497 -5.874  -7.013  0.605  -2.264 H11 A1A4S 53 
A1A4S H12 H12 H 0 1 N N N N N N -20.954 -21.206 -4.939  -5.299  1.377  0.141  H12 A1A4S 54 
A1A4S H13 H13 H 0 1 N N N N N N -19.200 -21.585 -4.864  -5.992  -0.234 -0.166 H13 A1A4S 55 
A1A4S H14 H14 H 0 1 N N N N N N -19.437 -20.338 -7.335  -4.716  -0.379 -2.287 H14 A1A4S 56 
A1A4S H15 H15 H 0 1 N N N N N N -18.897 -19.558 -5.810  -4.023  1.232  -1.981 H15 A1A4S 57 
A1A4S H16 H16 H 0 1 N N N N N N -22.965 -17.402 -6.161  -1.117  -0.837 0.573  H16 A1A4S 58 
A1A4S H17 H17 H 0 1 N N N N N N -20.932 -13.800 -6.262  1.524   -2.701 0.204  H17 A1A4S 59 
A1A4S H18 H18 H 0 1 N N N N N N -22.597 -14.211 -6.795  1.482   -1.104 0.988  H18 A1A4S 60 
A1A4S H19 H19 H 0 1 N N N N N N -20.094 -15.856 -7.338  3.244   -1.815 -1.399 H19 A1A4S 61 
A1A4S H20 H20 H 0 1 N N N N N N -21.095 -22.147 -9.032  -8.860  -0.247 -0.882 H20 A1A4S 62 
A1A4S H21 H21 H 0 1 N N N N N N -19.662 -22.150 -11.081 -10.773 0.391  0.573  H21 A1A4S 63 
A1A4S H22 H22 H 0 1 N N N N N N -17.232 -22.597 -10.866 -10.809 2.628  1.601  H22 A1A4S 64 
A1A4S H23 H23 H 0 1 N N N N N N -17.579 -23.031 -6.711  -7.184  3.613  -0.162 H23 A1A4S 65 
A1A4S H24 H24 H 0 1 N N N N N N -23.018 -13.846 -9.136  3.862   2.289  -1.602 H24 A1A4S 66 
A1A4S H25 H25 H 0 1 N N N N N N -26.887 -13.115 -10.581 4.004   6.054  0.136  H25 A1A4S 67 
A1A4S H26 H26 H 0 1 N N N N N N -27.494 -15.520 -10.383 3.389   5.145  2.338  H26 A1A4S 68 
A1A4S H27 H27 H 0 1 N N N N N N -25.775 -17.116 -9.534  2.992   2.706  2.582  H27 A1A4S 69 
A1A4S H28 H28 H 0 1 N N N N N N -20.211 -13.598 -11.604 5.824   -3.704 -0.910 H28 A1A4S 70 
A1A4S H29 H29 H 0 1 N N N N N N -19.437 -17.326 -8.180  5.266   0.852  1.327  H29 A1A4S 71 
A1A4S H30 H30 H 0 1 N N N N N N -18.177 -19.353 -8.814  7.094   2.473  1.273  H30 A1A4S 72 
A1A4S H31 H31 H 0 1 N N N N N N -17.303 -19.561 -11.130 9.208   1.930  0.140  H31 A1A4S 73 
A1A4S H32 H32 H 0 1 N N N N N N -17.667 -17.737 -12.756 9.516   -0.248 -0.949 H32 A1A4S 74 
A1A4S H33 H33 H 0 1 N N N N N N -21.433 -19.098 -7.202  -3.497  -0.405 0.260  H33 A1A4S 75 
A1A4S H34 H34 H 0 1 N N N N N N -21.491 -17.445 -7.928  3.556   0.484  -1.359 H34 A1A4S 76 
A1A4S H35 H35 H 0 1 N N N N N N -18.883 -15.219 -13.036 8.104   -2.703 -1.441 H35 A1A4S 77 
# 
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 
A1A4S N37 C36 SING Y N 1  
A1A4S N37 C38 SING Y N 2  
A1A4S C42 C36 DOUB Y N 3  
A1A4S C42 C41 SING Y N 4  
A1A4S C36 C35 SING Y N 5  
A1A4S C38 C21 DOUB Y N 6  
A1A4S C41 C40 DOUB Y N 7  
A1A4S C32 C33 DOUB Y N 8  
A1A4S C32 N31 SING Y N 9  
A1A4S C26 C27 DOUB Y N 10 
A1A4S C26 C25 SING Y N 11 
A1A4S C33 C34 SING Y N 12 
A1A4S C35 C21 SING Y N 13 
A1A4S C35 C39 DOUB Y N 14 
A1A4S C21 C20 SING N N 15 
A1A4S C27 N28 SING Y N 16 
A1A4S N31 C30 DOUB Y N 17 
A1A4S C34 C23 DOUB Y N 18 
A1A4S C40 C39 SING Y N 19 
A1A4S C30 C23 SING Y N 20 
A1A4S C23 C11 SING N N 21 
A1A4S C25 C24 DOUB Y N 22 
A1A4S O22 C11 DOUB N N 23 
A1A4S C20 C09 SING N N 24 
A1A4S N28 C29 DOUB Y N 25 
A1A4S C11 N10 SING N N 26 
A1A4S N10 C09 SING N N 27 
A1A4S C24 C29 SING Y N 28 
A1A4S C24 C01 SING N N 29 
A1A4S C09 C08 SING N N 30 
A1A4S C08 S07 SING N N 31 
A1A4S C01 C02 SING N N 32 
A1A4S N04 C03 SING N N 33 
A1A4S N04 C05 SING N N 34 
A1A4S C03 C02 SING N N 35 
A1A4S C15 C19 DOUB Y N 36 
A1A4S C15 C16 SING Y N 37 
A1A4S C19 C14 SING Y N 38 
A1A4S C06 C05 SING N N 39 
A1A4S C06 S07 SING N N 40 
A1A4S C06 C13 SING N N 41 
A1A4S C05 O12 DOUB N N 42 
A1A4S C16 C17 DOUB Y N 43 
A1A4S C14 C13 SING N N 44 
A1A4S C14 C18 DOUB Y N 45 
A1A4S C17 C18 SING Y N 46 
A1A4S C13 H1  SING N N 47 
A1A4S C13 H2  SING N N 48 
A1A4S C15 H3  SING N N 49 
A1A4S C16 H4  SING N N 50 
A1A4S C17 H5  SING N N 51 
A1A4S C18 H6  SING N N 52 
A1A4S C19 H7  SING N N 53 
A1A4S C20 H8  SING N N 54 
A1A4S C20 H9  SING N N 55 
A1A4S C01 H10 SING N N 56 
A1A4S C01 H11 SING N N 57 
A1A4S C02 H12 SING N N 58 
A1A4S C02 H13 SING N N 59 
A1A4S C03 H14 SING N N 60 
A1A4S C03 H15 SING N N 61 
A1A4S C06 H16 SING N N 62 
A1A4S C08 H17 SING N N 63 
A1A4S C08 H18 SING N N 64 
A1A4S C09 H19 SING N N 65 
A1A4S C25 H20 SING N N 66 
A1A4S C26 H21 SING N N 67 
A1A4S C27 H22 SING N N 68 
A1A4S C29 H23 SING N N 69 
A1A4S C30 H24 SING N N 70 
A1A4S C32 H25 SING N N 71 
A1A4S C33 H26 SING N N 72 
A1A4S C34 H27 SING N N 73 
A1A4S C38 H28 SING N N 74 
A1A4S C39 H29 SING N N 75 
A1A4S C40 H30 SING N N 76 
A1A4S C41 H31 SING N N 77 
A1A4S C42 H32 SING N N 78 
A1A4S N04 H33 SING N N 79 
A1A4S N10 H34 SING N N 80 
A1A4S N37 H35 SING N N 81 
# 
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 
A1A4S SMILES           ACDLabs              14.52 "O=C(NCCCc1cccnc1)C(Cc1ccccc1)SCC(NC(=O)c1cccnc1)Cc1c[NH]c2ccccc21"                                                                                                                                                                           
A1A4S InChI            InChI                1.06  "InChI=1S/C34H35N5O2S/c40-33(27-13-8-17-36-22-27)39-29(20-28-23-38-31-15-5-4-14-30(28)31)24-42-32(19-25-9-2-1-3-10-25)34(41)37-18-7-12-26-11-6-16-35-21-26/h1-6,8-11,13-17,21-23,29,32,38H,7,12,18-20,24H2,(H,37,41)(H,39,40)/t29-,32+/m0/s1" 
A1A4S InChIKey         InChI                1.06  ABZLMAOSAJFABX-BHDXBOSCSA-N                                                                                                                                                                                                                   
A1A4S SMILES_CANONICAL CACTVS               3.385 "O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                  
A1A4S SMILES           CACTVS               3.385 "O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                     
A1A4S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5"                                                                                                                                                                 
A1A4S SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5"                                                                                                                                                                         
# 
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 
A1A4S "SYSTEMATIC NAME" ACDLabs              14.52 "N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide"                  
A1A4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]pyridine-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 
A1A4S "Create component" 2024-09-05 RCSB 
A1A4S "Initial release"  2025-01-08 RCSB 
# 
