data_A1ARE
# 
_chem_comp.id                                    A1ARE 
_chem_comp.name                                  "(3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]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                               "C29 H32 N4 O4" 
_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                        500.589 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARE 
_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        9BRO 
_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 
A1ARE C10  C1  C 0 1 N N N N N N 40.535 -4.232  0.801  -4.312 -1.885 -0.225 C10  A1ARE 1  
A1ARE C13  C2  C 0 1 N N N N N N 40.221 -2.956  1.271  -4.646 -3.195 -0.190 C13  A1ARE 2  
A1ARE C15  C3  C 0 1 N N N N N N 41.132 -3.550  3.448  -2.124 -3.747 0.054  C15  A1ARE 3  
A1ARE C17  C4  C 0 1 N N N N N N 41.139 -5.157  1.648  -2.921 -1.455 -0.126 C17  A1ARE 4  
A1ARE C20  C5  C 0 1 N N N N N N 42.032 -5.485  4.072  -0.418 -2.192 0.125  C20  A1ARE 5  
A1ARE C22  C6  C 0 1 N N N N N N 42.473 -6.732  4.034  0.317  -1.025 0.131  C22  A1ARE 6  
A1ARE C26  C7  C 0 1 Y N N N N N 43.454 -8.731  6.993  3.900  -0.625 0.418  C26  A1ARE 7  
A1ARE C28  C8  C 0 1 N N N N N N 41.342 -9.282  5.560  2.203  1.007  1.539  C28  A1ARE 8  
A1ARE C01  C9  C 0 1 Y N N N N N 44.009 -6.263  -3.519 -3.905 4.370  0.361  C01  A1ARE 9  
A1ARE C02  C10 C 0 1 Y N N N N N 43.919 -6.346  -4.900 -4.778 5.156  1.091  C02  A1ARE 10 
A1ARE C03  C11 C 0 1 Y N N N N N 42.678 -6.416  -5.511 -6.082 4.742  1.288  C03  A1ARE 11 
A1ARE C04  C12 C 0 1 Y N N N N N 41.526 -6.402  -4.742 -6.514 3.542  0.755  C04  A1ARE 12 
A1ARE C05  C13 C 0 1 Y N N N N N 41.615 -6.318  -3.361 -5.641 2.756  0.025  C05  A1ARE 13 
A1ARE C06  C14 C 0 1 Y N N N N N 42.857 -6.249  -2.749 -4.339 3.173  -0.176 C06  A1ARE 14 
A1ARE C07  C15 C 0 1 N N R N N N 40.338 -6.302  -2.523 -6.112 1.448  -0.555 C07  A1ARE 15 
A1ARE C09  C16 C 0 1 N N N N N N 40.212 -4.618  -0.643 -5.377 -0.868 -0.373 C09  A1ARE 16 
A1ARE C12  C17 C 0 1 N N N N N N 39.724 -7.700  -2.522 -6.436 1.635  -2.039 C12  A1ARE 17 
A1ARE C14  C18 C 0 1 N N N N N N 40.515 -2.606  2.584  -3.556 -4.232 -0.045 C14  A1ARE 18 
A1ARE C16  C19 C 0 1 N N N N N N 41.438 -4.802  2.988  -1.889 -2.349 0.007  C16  A1ARE 19 
A1ARE C19  C20 C 0 1 N N N N N N 42.059 -4.609  5.152  0.073  -3.579 0.235  C19  A1ARE 20 
A1ARE C23  C21 C 0 1 Y N N N N N 43.095 -7.376  5.271  1.728  -1.079 0.097  C23  A1ARE 21 
A1ARE C25  C22 C 0 1 Y N N N N N 44.438 -7.756  6.931  3.791  -1.763 -0.360 C25  A1ARE 22 
A1ARE C27  C23 C 0 1 Y N N N N N 42.592 -8.487  5.931  2.589  -0.192 0.712  C27  A1ARE 23 
A1ARE C29  C24 C 0 1 N N N N N N 45.610 -7.610  7.898  4.942  -2.566 -0.908 C29  A1ARE 24 
A1ARE C30  C25 C 0 1 N N N N N N 43.336 -9.848  8.032  5.152  0.014  0.863  C30  A1ARE 25 
A1ARE C33  C26 C 0 1 N N S N N N 44.401 -11.411 9.688  6.972  1.603  0.548  C33  A1ARE 26 
A1ARE C34  C27 C 0 1 N N N N N N 44.136 -10.766 11.049 7.087  2.993  -0.080 C34  A1ARE 27 
A1ARE C35  C28 C 0 1 N N N N N N 45.694 -12.217 9.720  8.163  0.746  0.114  C35  A1ARE 28 
A1ARE C37  C29 C 0 1 N N N N N N 45.766 -9.487  12.147 7.325  4.113  -2.186 C37  A1ARE 29 
A1ARE N08  N1  N 0 1 N N N N N N 40.637 -5.912  -1.155 -5.058 0.441  -0.409 N08  A1ARE 30 
A1ARE N18  N2  N 0 1 N N N N N N 41.517 -3.457  4.757  -0.994 -4.392 0.183  N18  A1ARE 31 
A1ARE N24  N3  N 0 1 Y N N N N N 44.184 -6.973  5.898  2.488  -2.033 -0.547 N24  A1ARE 32 
A1ARE N31  N4  N 0 1 N N N N N N 44.521 -10.359 8.693  5.728  0.968  0.106  N31  A1ARE 33 
A1ARE O11  O1  O 0 1 N N N N N N 39.617 -3.861  -1.335 -6.539 -1.213 -0.461 O11  A1ARE 34 
A1ARE O21  O2  O 0 1 N N N N N N 42.484 -4.826  6.237  1.237  -3.925 0.352  O21  A1ARE 35 
A1ARE O32  O3  O 0 1 N N N N N N 42.271 -10.288 8.306  5.666  -0.321 1.913  O32  A1ARE 36 
A1ARE O36  O4  O 0 1 N N N N N N 45.323 -10.766 11.790 7.211  2.866  -1.498 O36  A1ARE 37 
A1ARE H131 H1  H 0 0 N N N N N N 39.749 -2.240  0.614  -5.681 -3.498 -0.263 H131 A1ARE 38 
A1ARE H171 H2  H 0 0 N N N N N N 41.380 -6.145  1.285  -2.696 -0.399 -0.159 H171 A1ARE 39 
A1ARE H221 H3  H 0 0 N N N N N N 42.392 -7.300  3.119  -0.186 -0.070 0.161  H221 A1ARE 40 
A1ARE H282 H4  H 0 0 N N N N N N 40.469 -8.856  6.076  2.113  1.880  0.893  H282 A1ARE 41 
A1ARE H283 H5  H 0 0 N N N N N N 41.185 -9.232  4.472  1.248  0.818  2.030  H283 A1ARE 42 
A1ARE H281 H6  H 0 0 N N N N N N 41.471 -10.331 5.864  2.969  1.191  2.293  H281 A1ARE 43 
A1ARE H011 H7  H 0 0 N N N N N N 44.977 -6.209  -3.043 -2.886 4.694  0.208  H011 A1ARE 44 
A1ARE H021 H8  H 0 0 N N N N N N 44.817 -6.356  -5.500 -4.440 6.094  1.508  H021 A1ARE 45 
A1ARE H031 H9  H 0 0 N N N N N N 42.609 -6.481  -6.587 -6.763 5.356  1.858  H031 A1ARE 46 
A1ARE H041 H10 H 0 0 N N N N N N 40.558 -6.457  -5.218 -7.532 3.218  0.909  H041 A1ARE 47 
A1ARE H061 H11 H 0 0 N N N N N N 42.927 -6.184  -1.673 -3.657 2.559  -0.746 H061 A1ARE 48 
A1ARE H071 H12 H 0 0 N N N N N N 39.623 -5.595  -2.970 -7.006 1.117  -0.027 H071 A1ARE 49 
A1ARE H123 H13 H 0 0 N N N N N N 38.803 -7.696  -1.920 -5.542 1.966  -2.567 H123 A1ARE 50 
A1ARE H122 H14 H 0 0 N N N N N N 39.486 -7.996  -3.554 -6.777 0.689  -2.459 H122 A1ARE 51 
A1ARE H121 H15 H 0 0 N N N N N N 40.441 -8.415  -2.091 -7.220 2.384  -2.148 H121 A1ARE 52 
A1ARE H141 H16 H 0 0 N N N N N N 41.183 -1.733  2.538  -3.770 -4.818 0.849  H141 A1ARE 53 
A1ARE H1   H17 H 0 1 N N N N N N 39.565 -2.317  3.056  -3.620 -4.903 -0.901 H1   A1ARE 54 
A1ARE H293 H18 H 0 0 N N N N N N 45.317 -6.960  8.735  5.218  -3.340 -0.191 H293 A1ARE 55 
A1ARE H291 H19 H 0 0 N N N N N N 45.892 -8.600  8.285  4.646  -3.031 -1.848 H291 A1ARE 56 
A1ARE H292 H20 H 0 0 N N N N N N 46.467 -7.165  7.371  5.794  -1.909 -1.079 H292 A1ARE 57 
A1ARE H331 H21 H 0 0 N N N N N N 43.564 -12.079 9.436  6.967  1.694  1.634  H331 A1ARE 58 
A1ARE H341 H22 H 0 0 N N N N N N 43.790 -9.732  10.906 6.196  3.573  0.156  H341 A1ARE 59 
A1ARE H342 H23 H 0 0 N N N N N N 43.366 -11.340 11.586 7.967  3.500  0.317  H342 A1ARE 60 
A1ARE H353 H24 H 0 0 N N N N N N 45.610 -13.016 10.472 8.168  0.655  -0.972 H353 A1ARE 61 
A1ARE H351 H25 H 0 0 N N N N N N 45.873 -12.662 8.730  9.089  1.218  0.443  H351 A1ARE 62 
A1ARE H352 H26 H 0 0 N N N N N N 46.532 -11.555 9.981  8.081  -0.244 0.562  H352 A1ARE 63 
A1ARE H373 H27 H 0 0 N N N N N N 46.699 -9.569  12.724 6.439  4.717  -1.993 H373 A1ARE 64 
A1ARE H372 H28 H 0 0 N N N N N N 45.948 -8.895  11.238 8.210  4.643  -1.832 H372 A1ARE 65 
A1ARE H371 H29 H 0 0 N N N N N N 44.999 -8.991  12.759 7.415  3.931  -3.257 H371 A1ARE 66 
A1ARE H081 H30 H 0 0 N N N N N N 41.140 -6.539  -0.560 -4.131 0.716  -0.339 H081 A1ARE 67 
A1ARE H2   H31 H 0 1 N N N N N N 44.739 -6.186  5.629  2.137  -2.778 -1.060 H2   A1ARE 68 
A1ARE H311 H32 H 0 0 N N N N N N 45.421 -9.987  8.464  5.318  1.236  -0.732 H311 A1ARE 69 
# 
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 
A1ARE C01 C02  DOUB Y N 1  
A1ARE C02 C03  SING Y N 2  
A1ARE C03 C04  DOUB Y N 3  
A1ARE C04 C05  SING Y N 4  
A1ARE C05 C06  DOUB Y N 5  
A1ARE C06 C01  SING Y N 6  
A1ARE C05 C07  SING N N 7  
A1ARE C07 N08  SING N N 8  
A1ARE N08 C09  SING N N 9  
A1ARE C09 C10  SING N N 10 
A1ARE C09 O11  DOUB N N 11 
A1ARE C07 C12  SING N N 12 
A1ARE C10 C13  DOUB N N 13 
A1ARE C13 C14  SING N N 14 
A1ARE C14 C15  SING N N 15 
A1ARE C15 C16  SING N N 16 
A1ARE C16 C17  DOUB N N 17 
A1ARE C17 C10  SING N N 18 
A1ARE C15 N18  DOUB N N 19 
A1ARE N18 C19  SING N N 20 
A1ARE C19 C20  SING N N 21 
A1ARE C20 C16  SING N N 22 
A1ARE C19 O21  DOUB N N 23 
A1ARE C20 C22  DOUB N Z 24 
A1ARE C22 C23  SING N N 25 
A1ARE C23 N24  SING Y N 26 
A1ARE N24 C25  SING Y N 27 
A1ARE C25 C26  DOUB Y N 28 
A1ARE C26 C27  SING Y N 29 
A1ARE C27 C23  DOUB Y N 30 
A1ARE C27 C28  SING N N 31 
A1ARE C25 C29  SING N N 32 
A1ARE C26 C30  SING N N 33 
A1ARE C30 N31  SING N N 34 
A1ARE C30 O32  DOUB N N 35 
A1ARE C33 N31  SING N N 36 
A1ARE C33 C34  SING N N 37 
A1ARE C33 C35  SING N N 38 
A1ARE C34 O36  SING N N 39 
A1ARE O36 C37  SING N N 40 
A1ARE C13 H131 SING N N 41 
A1ARE C17 H171 SING N N 42 
A1ARE C22 H221 SING N N 43 
A1ARE C28 H282 SING N N 44 
A1ARE C28 H283 SING N N 45 
A1ARE C28 H281 SING N N 46 
A1ARE C01 H011 SING N N 47 
A1ARE C02 H021 SING N N 48 
A1ARE C03 H031 SING N N 49 
A1ARE C04 H041 SING N N 50 
A1ARE C06 H061 SING N N 51 
A1ARE C07 H071 SING N N 52 
A1ARE C12 H123 SING N N 53 
A1ARE C12 H122 SING N N 54 
A1ARE C12 H121 SING N N 55 
A1ARE C14 H141 SING N N 56 
A1ARE C14 H1   SING N N 57 
A1ARE C29 H293 SING N N 58 
A1ARE C29 H291 SING N N 59 
A1ARE C29 H292 SING N N 60 
A1ARE C33 H331 SING N N 61 
A1ARE C34 H341 SING N N 62 
A1ARE C34 H342 SING N N 63 
A1ARE C35 H353 SING N N 64 
A1ARE C35 H351 SING N N 65 
A1ARE C35 H352 SING N N 66 
A1ARE C37 H373 SING N N 67 
A1ARE C37 H372 SING N N 68 
A1ARE C37 H371 SING N N 69 
A1ARE N08 H081 SING N N 70 
A1ARE N24 H2   SING N N 71 
A1ARE N31 H311 SING N N 72 
# 
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 
A1ARE SMILES           ACDLabs              12.01 "CC(COC)NC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C"                                                                                                                                            
A1ARE InChI            InChI                1.06  "InChI=1S/C29H32N4O4/c1-16(15-37-5)30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18+/m0/s1" 
A1ARE InChIKey         InChI                1.06  JDMXFAOBJOWKMQ-NVULIICISA-N                                                                                                                                                                                            
A1ARE SMILES_CANONICAL CACTVS               3.385 "COC[C@H](C)NC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C"                                                                                                                                   
A1ARE SMILES           CACTVS               3.385 "COC[CH](C)NC(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(C=C23)C(=O)N[CH](C)c4ccccc4)c1C"                                                                                                                                        
A1ARE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)N[C@@H](C)COC)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4"                                                                                                                                    
A1ARE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)NC(C)COC)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)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 
A1ARE "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide"                 
A1ARE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-3-[[4-[[(2~{S})-1-methoxypropan-2-yl]carbamoyl]-3,5-dimethyl-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 
A1ARE "Create component" 2024-05-13 RCSB 
A1ARE "Initial release"  2025-11-12 RCSB 
# 
