data_A1A4U
# 
_chem_comp.id                                    A1A4U 
_chem_comp.name                                  "(2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H35 N3 O3 S2" 
_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                        573.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4U 
_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        9COU 
_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 
A1A4U C10 C1  C 0 1 Y N N N N N -19.887 -27.891 -11.013 10.292 0.757  -1.453 C10 A1A4U 1  
A1A4U C11 C2  C 0 1 Y N N N N N -18.475 -27.976 -10.950 9.452  1.520  -2.240 C11 A1A4U 2  
A1A4U C12 C3  C 0 1 Y N N N N N -17.841 -27.972 -9.674  8.211  1.890  -1.743 C12 A1A4U 3  
A1A4U C13 C4  C 0 1 N N R N N N -14.894 -32.806 -6.172  0.862  -0.806 0.103  C13 A1A4U 4  
A1A4U C14 C5  C 0 1 N N N N N N -13.875 -32.476 -5.039  0.936  -1.937 1.131  C14 A1A4U 5  
A1A4U C15 C6  C 0 1 Y N N N N N -13.589 -30.978 -4.751  2.270  -2.628 1.022  C15 A1A4U 6  
A1A4U C16 C7  C 0 1 Y N N N N N -12.895 -30.171 -5.686  2.459  -3.621 0.078  C16 A1A4U 7  
A1A4U C17 C8  C 0 1 Y N N N N N -12.634 -28.803 -5.422  3.683  -4.255 -0.022 C17 A1A4U 8  
A1A4U C18 C9  C 0 1 Y N N N N N -13.063 -28.215 -4.213  4.718  -3.897 0.822  C18 A1A4U 9  
A1A4U C19 C10 C 0 1 Y N N N N N -13.754 -29.007 -3.276  4.529  -2.904 1.765  C19 A1A4U 10 
A1A4U C20 C11 C 0 1 Y N N N N N -14.008 -30.377 -3.554  3.306  -2.267 1.862  C20 A1A4U 11 
A1A4U C22 C12 C 0 1 N N N N N N -16.966 -35.122 -6.675  -1.836 -1.413 -0.542 C22 A1A4U 12 
A1A4U C23 C13 C 0 1 N N S N N N -17.166 -35.031 -8.265  -3.306 -0.993 -0.487 C23 A1A4U 13 
A1A4U C24 C14 C 0 1 N N N N N N -18.688 -34.726 -8.661  -4.188 -2.163 -0.929 C24 A1A4U 14 
A1A4U C02 C15 C 0 1 N N N N N N -16.232 -32.051 -6.083  1.877  0.253  0.448  C02 A1A4U 15 
A1A4U C04 C16 C 0 1 N N N N N N -18.093 -30.556 -7.088  4.137  1.158  0.362  C04 A1A4U 16 
A1A4U C05 C17 C 0 1 N N N N N N -18.043 -29.217 -6.263  5.495  0.776  -0.232 C05 A1A4U 17 
A1A4U C06 C18 C 0 1 N N N N N N -17.973 -27.876 -7.080  6.525  1.852  0.119  C06 A1A4U 18 
A1A4U C07 C19 C 0 1 Y N N N N N -18.615 -27.889 -8.488  7.862  1.476  -0.467 C07 A1A4U 19 
A1A4U C08 C20 C 0 1 Y N N N N N -20.025 -27.806 -8.655  8.756  0.714  0.262  C08 A1A4U 20 
A1A4U C25 C21 C 0 1 Y N N N N N -18.909 -33.511 -9.627  -5.638 -1.791 -0.760 C25 A1A4U 21 
A1A4U C26 C22 C 0 1 Y N N N N N -19.844 -32.516 -9.290  -6.322 -1.184 -1.796 C26 A1A4U 22 
A1A4U C27 C23 C 0 1 Y N N N N N -20.084 -31.391 -10.125 -7.653 -0.843 -1.640 C27 A1A4U 23 
A1A4U C28 C24 C 0 1 Y N N N N N -19.381 -31.250 -11.333 -8.299 -1.107 -0.447 C28 A1A4U 24 
A1A4U C29 C25 C 0 1 Y N N N N N -18.443 -32.237 -11.684 -7.615 -1.713 0.590  C29 A1A4U 25 
A1A4U C30 C26 C 0 1 Y N N N N N -18.207 -33.364 -10.838 -6.286 -2.061 0.431  C30 A1A4U 26 
A1A4U C35 C27 C 0 1 Y N N N N N -14.386 -34.865 -10.453 -3.995 2.123  0.473  C35 A1A4U 27 
A1A4U C36 C28 C 0 1 Y N N N N N -14.890 -33.558 -10.163 -3.160 3.219  0.358  C36 A1A4U 28 
A1A4U C37 C29 C 0 1 Y N N N N N -14.212 -32.363 -10.545 -2.678 3.843  1.493  C37 A1A4U 29 
A1A4U C38 C30 C 0 1 Y N N N N N -12.988 -32.432 -11.247 -3.030 3.372  2.743  C38 A1A4U 30 
A1A4U C39 C31 C 0 1 Y N N N N N -12.443 -33.698 -11.566 -3.865 2.276  2.859  C39 A1A4U 31 
A1A4U C40 C32 C 0 1 Y N N N N N -13.147 -34.874 -11.168 -4.352 1.655  1.724  C40 A1A4U 32 
A1A4U N03 N1  N 0 1 N N N N N N -16.796 -31.293 -7.165  3.151  0.128  0.027  N03 A1A4U 33 
A1A4U N09 N2  N 0 1 Y N N N N N -20.630 -27.810 -9.876  9.927  0.381  -0.243 N09 A1A4U 34 
A1A4U N31 N3  N 0 1 N N N N N N -16.692 -36.254 -9.060  -3.521 0.147  -1.383 N31 A1A4U 35 
A1A4U O01 O1  O 0 1 N N N N N N -16.876 -32.101 -5.022  1.546  1.219  1.104  O01 A1A4U 36 
A1A4U O33 O2  O 0 1 N N N N N N -14.333 -37.210 -9.158  -5.801 0.658  -0.588 O33 A1A4U 37 
A1A4U O34 O3  O 0 1 N N N N N N -15.416 -37.286 -11.133 -4.562 2.293  -2.014 O34 A1A4U 38 
A1A4U S21 S1  S 0 1 N N N N N N -15.205 -34.670 -6.174  -0.801 -0.080 0.122  S21 A1A4U 39 
A1A4U S32 S2  S 0 1 N N N N N N -15.258 -36.458 -9.961  -4.609 1.327  -0.974 S32 A1A4U 40 
A1A4U H1  H1  H 0 1 N N N N N N -20.380 -27.890 -11.974 11.258 0.461  -1.835 H1  A1A4U 41 
A1A4U H2  H2  H 0 1 N N N N N N -17.888 -28.043 -11.854 9.757  1.825  -3.230 H2  A1A4U 42 
A1A4U H3  H3  H 0 1 N N N N N N -16.765 -28.033 -9.609  7.533  2.487  -2.335 H3  A1A4U 43 
A1A4U H4  H4  H 0 1 N N N N N N -14.425 -32.588 -7.143  1.074  -1.203 -0.890 H4  A1A4U 44 
A1A4U H5  H5  H 0 1 N N N N N N -14.258 -32.924 -4.110  0.821  -1.525 2.134  H5  A1A4U 45 
A1A4U H6  H6  H 0 1 N N N N N N -12.919 -32.949 -5.307  0.138  -2.654 0.940  H6  A1A4U 46 
A1A4U H7  H7  H 0 1 N N N N N N -12.559 -30.606 -6.616  1.650  -3.900 -0.581 H7  A1A4U 47 
A1A4U H8  H8  H 0 1 N N N N N N -12.104 -28.207 -6.150  3.831  -5.030 -0.759 H8  A1A4U 48 
A1A4U H9  H9  H 0 1 N N N N N N -12.864 -27.173 -4.009  5.674  -4.393 0.744  H9  A1A4U 49 
A1A4U H10 H10 H 0 1 N N N N N N -14.091 -28.573 -2.346  5.338  -2.625 2.424  H10 A1A4U 50 
A1A4U H11 H11 H 0 1 N N N N N N -14.538 -30.972 -2.825  3.160  -1.489 2.597  H11 A1A4U 51 
A1A4U H12 H12 H 0 1 N N N N N N -17.666 -34.428 -6.186  -1.694 -2.315 0.055  H12 A1A4U 52 
A1A4U H13 H13 H 0 1 N N N N N N -17.179 -36.150 -6.346  -1.553 -1.613 -1.575 H13 A1A4U 53 
A1A4U H14 H14 H 0 1 N N N N N N -16.574 -34.169 -8.606  -3.565 -0.708 0.532  H14 A1A4U 54 
A1A4U H15 H15 H 0 1 N N N N N N -19.245 -34.526 -7.734  -3.991 -2.390 -1.977 H15 A1A4U 55 
A1A4U H16 H16 H 0 1 N N N N N N -19.097 -35.624 -9.148  -3.963 -3.038 -0.320 H16 A1A4U 56 
A1A4U H17 H17 H 0 1 N N N N N N -18.411 -30.315 -8.113  4.225  1.239  1.446  H17 A1A4U 57 
A1A4U H18 H18 H 0 1 N N N N N N -18.836 -31.219 -6.620  3.817  2.115  -0.049 H18 A1A4U 58 
A1A4U H19 H19 H 0 1 N N N N N N -18.948 -29.178 -5.639  5.815  -0.181 0.179  H19 A1A4U 59 
A1A4U H20 H20 H 0 1 N N N N N N -17.154 -29.259 -5.617  5.407  0.696  -1.315 H20 A1A4U 60 
A1A4U H21 H21 H 0 1 N N N N N N -16.912 -27.613 -7.199  6.205  2.809  -0.292 H21 A1A4U 61 
A1A4U H22 H22 H 0 1 N N N N N N -18.479 -27.098 -6.489  6.612  1.933  1.202  H22 A1A4U 62 
A1A4U H23 H23 H 0 1 N N N N N N -20.645 -27.737 -7.773  8.491  0.388  1.258  H23 A1A4U 63 
A1A4U H24 H24 H 0 1 N N N N N N -20.397 -32.610 -8.367  -5.817 -0.977 -2.728 H24 A1A4U 64 
A1A4U H25 H25 H 0 1 N N N N N N -20.807 -30.645 -9.831  -8.187 -0.369 -2.450 H25 A1A4U 65 
A1A4U H26 H26 H 0 1 N N N N N N -19.557 -30.402 -11.978 -9.338 -0.840 -0.325 H26 A1A4U 66 
A1A4U H27 H27 H 0 1 N N N N N N -17.892 -32.142 -12.608 -8.119 -1.920 1.522  H27 A1A4U 67 
A1A4U H28 H28 H 0 1 N N N N N N -17.483 -34.110 -11.131 -5.751 -2.534 1.242  H28 A1A4U 68 
A1A4U H29 H29 H 0 1 N N N N N N -15.826 -33.472 -9.631  -2.884 3.587  -0.619 H29 A1A4U 69 
A1A4U H30 H30 H 0 1 N N N N N N -14.636 -31.401 -10.297 -2.026 4.699  1.403  H30 A1A4U 70 
A1A4U H31 H31 H 0 1 N N N N N N -12.474 -31.528 -11.537 -2.654 3.859  3.630  H31 A1A4U 71 
A1A4U H32 H32 H 0 1 N N N N N N -11.509 -33.773 -12.102 -4.140 1.907  3.836  H32 A1A4U 72 
A1A4U H33 H33 H 0 1 N N N N N N -12.717 -35.831 -11.423 -5.004 0.799  1.814  H33 A1A4U 73 
A1A4U H34 H34 H 0 1 N N N N N N -16.288 -31.256 -8.025  3.415  -0.644 -0.498 H34 A1A4U 74 
A1A4U H35 H35 H 0 1 N N N N N N -17.426 -36.422 -9.719  -3.027 0.210  -2.215 H35 A1A4U 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 
A1A4U C29 C28 DOUB Y N 1  
A1A4U C29 C30 SING Y N 2  
A1A4U C39 C38 DOUB Y N 3  
A1A4U C39 C40 SING Y N 4  
A1A4U C28 C27 SING Y N 5  
A1A4U C38 C37 SING Y N 6  
A1A4U C40 C35 DOUB Y N 7  
A1A4U O34 S32 DOUB N N 8  
A1A4U C10 C11 DOUB Y N 9  
A1A4U C10 N09 SING Y N 10 
A1A4U C11 C12 SING Y N 11 
A1A4U C30 C25 DOUB Y N 12 
A1A4U C37 C36 DOUB Y N 13 
A1A4U C35 C36 SING Y N 14 
A1A4U C35 S32 SING N N 15 
A1A4U C27 C26 DOUB Y N 16 
A1A4U S32 O33 DOUB N N 17 
A1A4U S32 N31 SING N N 18 
A1A4U N09 C08 DOUB Y N 19 
A1A4U C12 C07 DOUB Y N 20 
A1A4U C25 C26 SING Y N 21 
A1A4U C25 C24 SING N N 22 
A1A4U N31 C23 SING N N 23 
A1A4U C24 C23 SING N N 24 
A1A4U C08 C07 SING Y N 25 
A1A4U C07 C06 SING N N 26 
A1A4U C23 C22 SING N N 27 
A1A4U N03 C04 SING N N 28 
A1A4U N03 C02 SING N N 29 
A1A4U C04 C05 SING N N 30 
A1A4U C06 C05 SING N N 31 
A1A4U C22 S21 SING N N 32 
A1A4U S21 C13 SING N N 33 
A1A4U C13 C02 SING N N 34 
A1A4U C13 C14 SING N N 35 
A1A4U C02 O01 DOUB N N 36 
A1A4U C16 C17 DOUB Y N 37 
A1A4U C16 C15 SING Y N 38 
A1A4U C17 C18 SING Y N 39 
A1A4U C14 C15 SING N N 40 
A1A4U C15 C20 DOUB Y N 41 
A1A4U C18 C19 DOUB Y N 42 
A1A4U C20 C19 SING Y N 43 
A1A4U C10 H1  SING N N 44 
A1A4U C11 H2  SING N N 45 
A1A4U C12 H3  SING N N 46 
A1A4U C13 H4  SING N N 47 
A1A4U C14 H5  SING N N 48 
A1A4U C14 H6  SING N N 49 
A1A4U C16 H7  SING N N 50 
A1A4U C17 H8  SING N N 51 
A1A4U C18 H9  SING N N 52 
A1A4U C19 H10 SING N N 53 
A1A4U C20 H11 SING N N 54 
A1A4U C22 H12 SING N N 55 
A1A4U C22 H13 SING N N 56 
A1A4U C23 H14 SING N N 57 
A1A4U C24 H15 SING N N 58 
A1A4U C24 H16 SING N N 59 
A1A4U C04 H17 SING N N 60 
A1A4U C04 H18 SING N N 61 
A1A4U C05 H19 SING N N 62 
A1A4U C05 H20 SING N N 63 
A1A4U C06 H21 SING N N 64 
A1A4U C06 H22 SING N N 65 
A1A4U C08 H23 SING N N 66 
A1A4U C26 H24 SING N N 67 
A1A4U C27 H25 SING N N 68 
A1A4U C28 H26 SING N N 69 
A1A4U C29 H27 SING N N 70 
A1A4U C30 H28 SING N N 71 
A1A4U C36 H29 SING N N 72 
A1A4U C37 H30 SING N N 73 
A1A4U C38 H31 SING N N 74 
A1A4U C39 H32 SING N N 75 
A1A4U C40 H33 SING N N 76 
A1A4U N03 H34 SING N N 77 
A1A4U N31 H35 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 
A1A4U SMILES           ACDLabs              14.52 "O=S(=O)(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1"                                                                                                                                                              
A1A4U InChI            InChI                1.06  "InChI=1S/C32H35N3O3S2/c36-32(34-21-11-17-28-16-10-20-33-24-28)31(23-27-14-6-2-7-15-27)39-25-29(22-26-12-4-1-5-13-26)35-40(37,38)30-18-8-3-9-19-30/h1-10,12-16,18-20,24,29,31,35H,11,17,21-23,25H2,(H,34,36)/t29-,31+/m0/s1" 
A1A4U InChIKey         InChI                1.06  UXSLXEDSCLNEKL-IGYGKHONSA-N                                                                                                                                                                                                  
A1A4U SMILES_CANONICAL CACTVS               3.385 "O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)N[S](=O)(=O)c4ccccc4"                                                                                                                                                   
A1A4U SMILES           CACTVS               3.385 "O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)N[S](=O)(=O)c4ccccc4"                                                                                                                                                      
A1A4U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4"                                                                                                                                                   
A1A4U SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4"                                                                                                                                                            
# 
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 
A1A4U "SYSTEMATIC NAME" ACDLabs              14.52 "(2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide"       
A1A4U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(phenylsulfonylamino)propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A4U "Create component" 2024-09-05 RCSB 
A1A4U "Initial release"  2025-01-08 RCSB 
# 
