data_A1ARC
# 
_chem_comp.id                                    A1ARC 
_chem_comp.name                                  "(3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H36 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-13 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        556.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARC 
_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        9BRM 
_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 
A1ARC C12  C1  C 0 1 N N N N N N 39.293 -8.009  -2.657 8.241   1.221  1.374  C12  A1ARC 1  
A1ARC C14  C2  C 0 1 N N N N N N 39.852 -2.576  2.179  4.642   -3.954 -1.267 C14  A1ARC 2  
A1ARC C15  C3  C 0 1 N N N N N N 40.480 -3.501  3.061  3.261   -3.496 -0.845 C15  A1ARC 3  
A1ARC C16  C4  C 0 1 N N N N N N 40.841 -4.726  2.674  3.117   -2.171 -0.361 C16  A1ARC 4  
A1ARC C22  C5  C 0 1 N N N N N N 41.940 -6.613  3.818  1.025   -0.918 0.470  C22  A1ARC 5  
A1ARC C23  C6  C 0 1 Y N N N N N 42.511 -7.168  5.154  -0.328  -1.014 0.862  C23  A1ARC 6  
A1ARC C25  C7  C 0 1 Y N N N N N 43.710 -7.484  6.936  -2.228  -1.844 1.657  C25  A1ARC 7  
A1ARC C26  C8  C 0 1 Y N N N N N 42.660 -8.393  7.028  -2.483  -0.542 1.265  C26  A1ARC 8  
A1ARC C27  C9  C 0 1 Y N N N N N 41.873 -8.186  5.891  -1.276  -0.015 0.757  C27  A1ARC 9  
A1ARC C28  C10 C 0 1 N N N N N N 40.599 -8.909  5.508  -1.062  1.372  0.208  C28  A1ARC 10 
A1ARC C29  C11 C 0 1 N N N N N N 44.826 -7.327  7.953  -3.232  -2.793 2.259  C29  A1ARC 11 
A1ARC O21  O1  O 0 1 N N N N N N 41.776 -4.578  5.934  -0.065  -3.669 -0.270 O21  A1ARC 12 
A1ARC C33  C12 C 0 1 N N N N N N 43.354 -11.123 9.824  -5.931  0.808  0.430  C33  A1ARC 13 
A1ARC C34  C13 C 0 1 N N S N N N 44.556 -11.150 10.740 -6.730  0.586  -0.856 C34  A1ARC 14 
A1ARC C35  C14 C 0 1 N N N N N N 45.120 -9.678  11.000 -8.013  1.417  -0.810 C35  A1ARC 15 
A1ARC O32  O2  O 0 1 N N N N N N 41.332 -9.578  8.591  -4.050  0.794  2.362  O32  A1ARC 16 
A1ARC N31  N1  N 0 1 N N N N N N 43.565 -10.154 8.729  -4.648  0.108  0.336  N31  A1ARC 17 
A1ARC C41  C15 C 0 1 N N N N N N 46.475 -9.551  10.400 -8.863  0.982  0.388  C41  A1ARC 18 
A1ARC C01  C16 C 0 1 Y N N N N N 43.556 -6.462  -3.712 5.298   4.439  0.577  C01  A1ARC 19 
A1ARC C02  C17 C 0 1 Y N N N N N 43.478 -6.559  -5.101 5.980   5.416  -0.123 C02  A1ARC 20 
A1ARC C03  C18 C 0 1 Y N N N N N 42.241 -6.667  -5.722 7.161   5.105  -0.770 C03  A1ARC 21 
A1ARC C04  C19 C 0 1 Y N N N N N 41.080 -6.677  -4.958 7.660   3.817  -0.717 C04  A1ARC 22 
A1ARC C05  C20 C 0 1 Y N N N N N 41.161 -6.586  -3.572 6.978   2.840  -0.017 C05  A1ARC 23 
A1ARC C06  C21 C 0 1 Y N N N N N 42.395 -6.474  -2.947 5.800   3.152  0.635  C06  A1ARC 24 
A1ARC C07  C22 C 0 1 N N R N N N 39.875 -6.597  -2.748 7.522   1.435  0.041  C07  A1ARC 25 
A1ARC C09  C23 C 0 1 N N N N N N 39.754 -4.778  -0.976 6.650   -0.762 -0.550 C09  A1ARC 26 
A1ARC C10  C24 C 0 1 N N N N N N 40.023 -4.330  0.464  5.536   -1.727 -0.670 C10  A1ARC 27 
A1ARC C13  C25 C 0 1 N N N N N N 39.629 -3.030  0.871  5.783   -2.970 -1.146 C13  A1ARC 28 
A1ARC C17  C26 C 0 1 N N N N N N 40.636 -5.227  1.359  4.191   -1.322 -0.274 C17  A1ARC 29 
A1ARC C19  C27 C 0 1 N N N N N N 41.378 -4.419  4.830  1.105   -3.340 -0.380 C19  A1ARC 30 
A1ARC C20  C28 C 0 1 N N N N N N 41.434 -5.376  3.786  1.676   -2.024 -0.035 C20  A1ARC 31 
A1ARC C30  C29 C 0 1 N N N N N N 42.429 -9.409  8.165  -3.774  0.163  1.360  C30  A1ARC 32 
A1ARC C37  C30 C 0 1 N N N N N N 45.138 -9.415  12.462 -8.814  1.196  -2.097 C37  A1ARC 33 
A1ARC C38  C31 C 0 1 N N N N N N 46.568 -9.354  13.025 -10.132 1.969  -2.008 C38  A1ARC 34 
A1ARC C40  C32 C 0 1 N N N N N N 47.266 -8.341  10.912 -10.179 1.764  0.381  C40  A1ARC 35 
A1ARC N08  N2  N 0 1 N N N N N N 40.136 -6.132  -1.389 6.418   0.479  -0.078 N08  A1ARC 36 
A1ARC N18  N3  N 0 1 N N N N N N 40.797 -3.278  4.378  2.105   -4.109 -0.836 N18  A1ARC 37 
A1ARC N24  N4  N 0 1 Y N N N N N 43.576 -6.769  5.820  -0.937  -2.123 1.412  N24  A1ARC 38 
A1ARC O11  O3  O 0 1 N N N N N N 39.223 -4.041  -1.734 7.774   -1.088 -0.877 O11  A1ARC 39 
A1ARC O36  O4  O 0 1 N N N N N N 45.501 -11.952 10.118 -7.063  -0.798 -0.977 O36  A1ARC 40 
A1ARC O39  O5  O 0 1 N N N N N N 47.388 -8.305  12.385 -10.859 1.538  -0.856 O39  A1ARC 41 
A1ARC H121 H1  H 0 0 N N N N N N 38.370 -7.988  -2.060 7.538   1.373  2.194  H121 A1ARC 42 
A1ARC H122 H2  H 0 0 N N N N N N 39.067 -8.378  -3.668 8.634   0.206  1.416  H122 A1ARC 43 
A1ARC H123 H3  H 0 0 N N N N N N 40.024 -8.677  -2.178 9.061   1.933  1.463  H123 A1ARC 44 
A1ARC H141 H4  H 0 0 N N N N N N 40.489 -1.681  2.121  4.896   -4.832 -0.674 H141 A1ARC 45 
A1ARC H1   H5  H 0 1 N N N N N N 38.878 -2.306  2.612  4.584   -4.268 -2.309 H1   A1ARC 46 
A1ARC H221 H6  H 0 0 N N N N N N 41.952 -7.221  2.925  1.550   0.021  0.565  H221 A1ARC 47 
A1ARC H283 H7  H 0 0 N N N N N N 39.733 -8.373  5.924  -0.762  2.040  1.014  H283 A1ARC 48 
A1ARC H281 H8  H 0 0 N N N N N N 40.514 -8.947  4.412  -0.281  1.345  -0.552 H281 A1ARC 49 
A1ARC H282 H9  H 0 0 N N N N N N 40.624 -9.933  5.909  -1.990  1.733  -0.237 H282 A1ARC 50 
A1ARC H291 H10 H 0 0 N N N N N N 44.530 -6.588  8.712  -3.724  -3.353 1.464  H291 A1ARC 51 
A1ARC H292 H11 H 0 0 N N N N N N 45.018 -8.295  8.439  -2.722  -3.484 2.929  H292 A1ARC 52 
A1ARC H293 H12 H 0 0 N N N N N N 45.739 -6.984  7.445  -3.976  -2.226 2.819  H293 A1ARC 53 
A1ARC H332 H13 H 0 0 N N N N N N 42.465 -10.830 10.401 -5.754  1.875  0.568  H332 A1ARC 54 
A1ARC H331 H14 H 0 0 N N N N N N 43.201 -12.125 9.397  -6.495  0.422  1.279  H331 A1ARC 55 
A1ARC H341 H15 H 0 0 N N N N N N 44.259 -11.576 11.710 -6.130  0.891  -1.713 H341 A1ARC 56 
A1ARC H351 H16 H 0 0 N N N N N N 44.439 -8.965  10.512 -7.760  2.474  -0.715 H351 A1ARC 57 
A1ARC H311 H17 H 0 0 N N N N N N 44.486 -10.004 8.369  -4.428  -0.396 -0.463 H311 A1ARC 58 
A1ARC H411 H18 H 0 0 N N N N N N 46.364 -9.457  9.310  -9.072  -0.085 0.317  H411 A1ARC 59 
A1ARC H412 H19 H 0 0 N N N N N N 47.045 -10.462 10.634 -8.322  1.187  1.312  H412 A1ARC 60 
A1ARC H011 H20 H 0 0 N N N N N N 44.519 -6.378  -3.230 4.375   4.681  1.083  H011 A1ARC 61 
A1ARC H021 H21 H 0 0 N N N N N N 44.381 -6.550  -5.694 5.590   6.422  -0.164 H021 A1ARC 62 
A1ARC H031 H22 H 0 0 N N N N N N 42.181 -6.743  -6.798 7.694   5.868  -1.317 H031 A1ARC 63 
A1ARC H041 H23 H 0 0 N N N N N N 40.116 -6.755  -5.439 8.583   3.574  -1.223 H041 A1ARC 64 
A1ARC H061 H24 H 0 0 N N N N N N 42.453 -6.397  -1.871 5.266   2.388  1.182  H061 A1ARC 65 
A1ARC H071 H25 H 0 0 N N N N N N 39.137 -5.939  -3.231 8.224   1.284  -0.779 H071 A1ARC 66 
A1ARC H131 H26 H 0 0 N N N N N N 39.147 -2.376  0.159  6.783   -3.256 -1.435 H131 A1ARC 67 
A1ARC H171 H27 H 0 0 N N N N N N 40.930 -6.225  1.068  4.036   -0.321 0.101  H171 A1ARC 68 
A1ARC H371 H28 H 0 0 N N N N N N 44.640 -8.453  12.655 -8.238  1.554  -2.950 H371 A1ARC 69 
A1ARC H372 H29 H 0 0 N N N N N N 44.590 -10.220 12.973 -9.022  0.133  -2.218 H372 A1ARC 70 
A1ARC H381 H30 H 0 0 N N N N N N 46.513 -9.148  14.104 -9.923  3.036  -1.928 H381 A1ARC 71 
A1ARC H382 H31 H 0 0 N N N N N N 47.052 -10.328 12.862 -10.725 1.781  -2.903 H382 A1ARC 72 
A1ARC H402 H32 H 0 0 N N N N N N 46.756 -7.424  10.581 -10.806 1.427  1.207  H402 A1ARC 73 
A1ARC H401 H33 H 0 0 N N N N N N 48.276 -8.375  10.478 -9.971  2.828  0.493  H401 A1ARC 74 
A1ARC H081 H34 H 0 0 N N N N N N 40.580 -6.743  -0.733 5.521   0.739  0.182  H081 A1ARC 75 
A1ARC H2   H35 H 0 1 N N N N N N 44.193 -6.037  5.530  -0.501  -2.971 1.592  H2   A1ARC 76 
A1ARC H361 H36 H 0 0 N N N N N N 46.281 -12.001 10.658 -7.597  -1.139 -0.246 H361 A1ARC 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 
A1ARC C01 C02  DOUB Y N 1  
A1ARC C02 C03  SING Y N 2  
A1ARC C03 C04  DOUB Y N 3  
A1ARC C04 C05  SING Y N 4  
A1ARC C05 C06  DOUB Y N 5  
A1ARC C06 C01  SING Y N 6  
A1ARC C05 C07  SING N N 7  
A1ARC C07 N08  SING N N 8  
A1ARC N08 C09  SING N N 9  
A1ARC C09 C10  SING N N 10 
A1ARC C09 O11  DOUB N N 11 
A1ARC C07 C12  SING N N 12 
A1ARC C10 C13  DOUB N N 13 
A1ARC C13 C14  SING N N 14 
A1ARC C14 C15  SING N N 15 
A1ARC C15 C16  SING N N 16 
A1ARC C16 C17  DOUB N N 17 
A1ARC C17 C10  SING N N 18 
A1ARC C15 N18  DOUB N N 19 
A1ARC N18 C19  SING N N 20 
A1ARC C19 C20  SING N N 21 
A1ARC C20 C16  SING N N 22 
A1ARC C19 O21  DOUB N N 23 
A1ARC C20 C22  DOUB N Z 24 
A1ARC C22 C23  SING N N 25 
A1ARC C23 N24  SING Y N 26 
A1ARC N24 C25  SING Y N 27 
A1ARC C25 C26  DOUB Y N 28 
A1ARC C26 C27  SING Y N 29 
A1ARC C27 C23  DOUB Y N 30 
A1ARC C27 C28  SING N N 31 
A1ARC C25 C29  SING N N 32 
A1ARC C26 C30  SING N N 33 
A1ARC C30 N31  SING N N 34 
A1ARC C30 O32  DOUB N N 35 
A1ARC N31 C33  SING N N 36 
A1ARC C33 C34  SING N N 37 
A1ARC C34 C35  SING N N 38 
A1ARC C34 O36  SING N N 39 
A1ARC C35 C37  SING N N 40 
A1ARC C37 C38  SING N N 41 
A1ARC C38 O39  SING N N 42 
A1ARC O39 C40  SING N N 43 
A1ARC C40 C41  SING N N 44 
A1ARC C41 C35  SING N N 45 
A1ARC C12 H121 SING N N 46 
A1ARC C12 H122 SING N N 47 
A1ARC C12 H123 SING N N 48 
A1ARC C14 H141 SING N N 49 
A1ARC C14 H1   SING N N 50 
A1ARC C22 H221 SING N N 51 
A1ARC C28 H283 SING N N 52 
A1ARC C28 H281 SING N N 53 
A1ARC C28 H282 SING N N 54 
A1ARC C29 H291 SING N N 55 
A1ARC C29 H292 SING N N 56 
A1ARC C29 H293 SING N N 57 
A1ARC C33 H332 SING N N 58 
A1ARC C33 H331 SING N N 59 
A1ARC C34 H341 SING N N 60 
A1ARC C35 H351 SING N N 61 
A1ARC N31 H311 SING N N 62 
A1ARC C41 H411 SING N N 63 
A1ARC C41 H412 SING N N 64 
A1ARC C01 H011 SING N N 65 
A1ARC C02 H021 SING N N 66 
A1ARC C03 H031 SING N N 67 
A1ARC C04 H041 SING N N 68 
A1ARC C06 H061 SING N N 69 
A1ARC C07 H071 SING N N 70 
A1ARC C13 H131 SING N N 71 
A1ARC C17 H171 SING N N 72 
A1ARC C37 H371 SING N N 73 
A1ARC C37 H372 SING N N 74 
A1ARC C38 H381 SING N N 75 
A1ARC C38 H382 SING N N 76 
A1ARC C40 H402 SING N N 77 
A1ARC C40 H401 SING N N 78 
A1ARC N08 H081 SING N N 79 
A1ARC N24 H2   SING N N 80 
A1ARC O36 H361 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 
A1ARC SMILES           ACDLabs              12.01 "OC(CNC(=O)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C1CCOCC1"                                                                                                                                                               
A1ARC InChI            InChI                1.06  "InChI=1S/C32H36N4O5/c1-18-27(34-20(3)29(18)32(40)33-17-28(37)22-11-13-41-14-12-22)16-25-24-15-23(9-10-26(24)36-31(25)39)30(38)35-19(2)21-7-5-4-6-8-21/h4-9,15-16,19,22,28,34,37H,10-14,17H2,1-3H3,(H,33,40)(H,35,38)/b25-16-/t19-,28-/m1/s1" 
A1ARC InChIKey         InChI                1.06  ZZTIMXSGQZCALR-SKWDJENRSA-N                                                                                                                                                                                                                   
A1ARC SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC[C@@H](O)C4CCOCC4)c3C)/C2=C1)c5ccccc5"                                                                                                                                                   
A1ARC SMILES           CACTVS               3.385 "C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC[CH](O)C4CCOCC4)c3C)C2=C1)c5ccccc5"                                                                                                                                                         
A1ARC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)NC[C@H](C2CCOCC2)O)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5"                                                                                                                                                      
A1ARC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)NCC(C2CCOCC2)O)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5"                                                                                                                                                                 
# 
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 
A1ARC "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide"                   
A1ARC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-3-[[3,5-dimethyl-4-[[(2~{S})-2-(oxan-4-yl)-2-oxidanyl-ethyl]carbamoyl]-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-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 
A1ARC "Create component" 2024-05-13 RCSB 
A1ARC "Initial release"  2025-11-12 RCSB 
# 
