data_A1AQ6
# 
_chem_comp.id                                    A1AQ6 
_chem_comp.name                                  "(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H25 F 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                    2025-02-14 
_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                        512.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ6 
_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        9BRG 
_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 
A1AQ6 C12  C1  C 0 1 N N N N N N 39.360 -8.844  -2.502 6.398  -0.784 -2.007 C12  A1AQ6 1  
A1AQ6 C14  C2  C 0 1 N N N N N N 39.398 -2.839  1.649  3.088  4.597  0.600  C14  A1AQ6 2  
A1AQ6 C15  C3  C 0 1 N N N N N N 40.233 -3.477  2.607  1.679  4.054  0.503  C15  A1AQ6 3  
A1AQ6 C16  C4  C 0 1 N N N N N N 40.871 -4.635  2.292  1.514  2.673  0.221  C16  A1AQ6 4  
A1AQ6 C22  C5  C 0 1 N N N N N N 42.350 -6.100  3.488  -0.630 1.268  -0.044 C22  A1AQ6 5  
A1AQ6 C23  C6  C 0 1 Y N N N N N 43.148 -6.472  4.728  -2.033 1.276  -0.180 C23  A1AQ6 6  
A1AQ6 C25  C7  C 0 1 Y N N N N N 44.530 -6.279  6.378  -4.100 1.915  -0.699 C25  A1AQ6 7  
A1AQ6 C26  C8  C 0 1 Y N N N N N 44.034 -7.570  6.434  -4.198 0.702  -0.088 C26  A1AQ6 8  
A1AQ6 C27  C9  C 0 1 Y N N N N N 43.151 -7.700  5.368  -2.904 0.285  0.248  C27  A1AQ6 9  
A1AQ6 C28  C10 C 0 1 N N N N N N 42.336 -8.930  4.980  -2.528 -0.998 0.942  C28  A1AQ6 10 
A1AQ6 C29  C11 C 0 1 N N N N N N 45.542 -5.662  7.338  -5.255 2.727  -1.224 C29  A1AQ6 11 
A1AQ6 O21  O1  O 0 1 N N N N N N 41.839 -4.035  5.497  -1.701 4.063  0.541  O21  A1AQ6 12 
A1AQ6 C31  C12 C 0 1 N N N N N N 43.419 -9.366  8.133  -5.471 -1.314 -0.154 C31  A1AQ6 13 
A1AQ6 C34  C13 C 0 1 Y N N N N N 43.922 -10.385 9.152  -6.748 -2.021 -0.016 C34  A1AQ6 14 
A1AQ6 C35  C14 C 0 1 Y N N N N N 44.661 -10.074 10.297 -6.971 -3.338 -0.299 C35  A1AQ6 15 
A1AQ6 C36  C15 C 0 1 Y N N N N N 44.917 -11.326 10.942 -8.325 -3.586 -0.022 C36  A1AQ6 16 
A1AQ6 O32  O2  O 0 1 N N N N N N 42.259 -9.227  7.938  -4.487 -1.908 -0.555 O32  A1AQ6 17 
A1AQ6 C01  C16 C 0 1 Y N N N N N 43.394 -7.383  -3.318 3.809  -3.943 -0.285 C01  A1AQ6 18 
A1AQ6 C02  C17 C 0 1 Y N N N N N 43.470 -6.812  -4.578 4.656  -4.805 0.392  C02  A1AQ6 19 
A1AQ6 C03  C18 C 0 1 Y N N N N N 42.313 -6.418  -5.231 5.920  -4.381 0.765  C03  A1AQ6 20 
A1AQ6 C04  C19 C 0 1 Y N N N N N 41.079 -6.592  -4.624 6.336  -3.099 0.460  C04  A1AQ6 21 
A1AQ6 C05  C20 C 0 1 Y N N N N N 41.005 -7.166  -3.365 5.490  -2.239 -0.216 C05  A1AQ6 22 
A1AQ6 C06  C21 C 0 1 Y N N N N N 42.163 -7.557  -2.709 4.229  -2.663 -0.593 C06  A1AQ6 23 
A1AQ6 C07  C22 C 0 1 N N R N N N 39.655 -7.362  -2.676 5.945  -0.841 -0.547 C07  A1AQ6 24 
A1AQ6 C09  C23 C 0 1 N N N N N N 39.767 -5.271  -1.292 5.088  1.391  -0.079 C09  A1AQ6 25 
A1AQ6 C10  C24 C 0 1 N N N N N N 39.901 -4.608  0.077  3.968  2.336  0.126  C10  A1AQ6 26 
A1AQ6 C13  C25 C 0 1 N N N N N N 39.241 -3.412  0.388  4.235  3.636  0.390  C13  A1AQ6 27 
A1AQ6 C17  C26 C 0 1 N N N N N N 40.719 -5.223  1.017  2.595  1.847  0.041  C17  A1AQ6 28 
A1AQ6 C19  C27 C 0 1 N N N N N N 41.383 -4.050  4.404  -0.516 3.782  0.471  C19  A1AQ6 29 
A1AQ6 C20  C28 C 0 1 N N N N N N 41.610 -5.015  3.426  0.048  2.448  0.191  C20  A1AQ6 30 
A1AQ6 C37  C29 C 0 1 Y N N N N N 44.310 -12.276 10.116 -8.861 -2.425 0.413  C37  A1AQ6 31 
A1AQ6 F33  F1  F 0 1 N N N N N N 44.686 -6.642  -5.173 4.248  -6.058 0.690  F33  A1AQ6 32 
A1AQ6 N08  N1  N 0 1 N N N N N N 39.760 -6.716  -1.381 4.836  0.094  -0.343 N08  A1AQ6 33 
A1AQ6 N18  N2  N 0 1 N N N N N N 40.554 -3.134  3.895  0.512  4.630  0.634  N18  A1AQ6 34 
A1AQ6 N24  N3  N 0 1 Y N N N N N 43.982 -5.666  5.351  -2.790 2.273  -0.758 N24  A1AQ6 35 
A1AQ6 N30  N4  N 0 1 N N N N N N 44.406 -8.570  7.422  -5.386 -0.006 0.162  N30  A1AQ6 36 
A1AQ6 O11  O3  O 0 1 N N N N N N 39.687 -4.607  -2.270 6.235  1.786  -0.011 O11  A1AQ6 37 
A1AQ6 O38  O4  O 0 1 Y N N N N N 43.755 -11.675 9.099  -7.907 -1.485 0.420  O38  A1AQ6 38 
A1AQ6 H123 H1  H 0 0 N N N N N N 38.386 -8.969  -2.005 5.567  -1.059 -2.656 H123 A1AQ6 39 
A1AQ6 H122 H2  H 0 0 N N N N N N 39.334 -9.331  -3.488 6.727  0.227  -2.246 H122 A1AQ6 40 
A1AQ6 H121 H3  H 0 0 N N N N N N 40.147 -9.305  -1.887 7.223  -1.480 -2.158 H121 A1AQ6 41 
A1AQ6 H141 H4  H 0 0 N N N N N N 39.803 -1.828  1.493  3.187  5.397  -0.135 H141 A1AQ6 42 
A1AQ6 H1   H5  H 0 1 N N N N N N 38.395 -2.767  2.095  3.206  5.043  1.587  H1   A1AQ6 43 
A1AQ6 H221 H6  H 0 0 N N N N N N 42.393 -6.751  2.627  -0.085 0.339  -0.123 H221 A1AQ6 44 
A1AQ6 H281 H7  H 0 0 N N N N N N 41.365 -8.905  5.496  -2.216 -1.734 0.201  H281 A1AQ6 45 
A1AQ6 H283 H8  H 0 0 N N N N N N 42.173 -8.934  3.892  -1.708 -0.810 1.635  H283 A1AQ6 46 
A1AQ6 H282 H9  H 0 0 N N N N N N 42.883 -9.839  5.272  -3.388 -1.378 1.493  H282 A1AQ6 47 
A1AQ6 H291 H10 H 0 0 N N N N N N 45.011 -5.189  8.177  -5.564 3.450  -0.468 H291 A1AQ6 48 
A1AQ6 H292 H11 H 0 0 N N N N N N 46.209 -6.448  7.723  -4.949 3.255  -2.127 H292 A1AQ6 49 
A1AQ6 H293 H12 H 0 0 N N N N N N 46.137 -4.904  6.807  -6.090 2.066  -1.455 H293 A1AQ6 50 
A1AQ6 H351 H13 H 0 0 N N N N N N 44.973 -9.094  10.626 -6.247 -4.050 -0.666 H351 A1AQ6 51 
A1AQ6 H361 H14 H 0 0 N N N N N N 45.458 -11.498 11.861 -8.840 -4.528 -0.136 H361 A1AQ6 52 
A1AQ6 H011 H15 H 0 0 N N N N N N 44.296 -7.693  -2.811 2.823  -4.273 -0.576 H011 A1AQ6 53 
A1AQ6 H031 H16 H 0 0 N N N N N N 42.373 -5.975  -6.214 6.581  -5.052 1.293  H031 A1AQ6 54 
A1AQ6 H041 H17 H 0 0 N N N N N N 40.178 -6.281  -5.131 7.322  -2.768 0.751  H041 A1AQ6 55 
A1AQ6 H061 H18 H 0 0 N N N N N N 42.104 -7.997  -1.724 3.569  -1.991 -1.120 H061 A1AQ6 56 
A1AQ6 H071 H19 H 0 0 N N N N N N 38.862 -6.895  -3.279 6.776  -0.566 0.103  H071 A1AQ6 57 
A1AQ6 H131 H20 H 0 0 N N N N N N 38.611 -2.935  -0.348 5.257  3.982  0.449  H131 A1AQ6 58 
A1AQ6 H171 H21 H 0 0 N N N N N N 41.233 -6.141  0.775  2.424  0.803  -0.172 H171 A1AQ6 59 
A1AQ6 H371 H22 H 0 0 N N N N N N 44.302 -13.342 10.292 -9.889 -2.280 0.710  H371 A1AQ6 60 
A1AQ6 H081 H23 H 0 0 N N N N N N 39.827 -7.269  -0.550 3.920  -0.221 -0.398 H081 A1AQ6 61 
A1AQ6 H2   H24 H 0 1 N N N N N N 44.172 -4.722  5.082  -2.445 3.094  -1.142 H2   A1AQ6 62 
A1AQ6 H301 H25 H 0 0 N N N N N N 45.375 -8.715  7.619  -6.145 0.446  0.561  H301 A1AQ6 63 
# 
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 
A1AQ6 C01 C02  DOUB Y N 1  
A1AQ6 C02 C03  SING Y N 2  
A1AQ6 C03 C04  DOUB Y N 3  
A1AQ6 C04 C05  SING Y N 4  
A1AQ6 C05 C06  DOUB Y N 5  
A1AQ6 C06 C01  SING Y N 6  
A1AQ6 C05 C07  SING N N 7  
A1AQ6 C07 N08  SING N N 8  
A1AQ6 N08 C09  SING N N 9  
A1AQ6 C09 C10  SING N N 10 
A1AQ6 C09 O11  DOUB N N 11 
A1AQ6 C07 C12  SING N N 12 
A1AQ6 C10 C13  DOUB N N 13 
A1AQ6 C13 C14  SING N N 14 
A1AQ6 C14 C15  SING N N 15 
A1AQ6 C15 C16  SING N N 16 
A1AQ6 C16 C17  DOUB N N 17 
A1AQ6 C17 C10  SING N N 18 
A1AQ6 C15 N18  DOUB N N 19 
A1AQ6 N18 C19  SING N N 20 
A1AQ6 C19 C20  SING N N 21 
A1AQ6 C20 C16  SING N N 22 
A1AQ6 C19 O21  DOUB N N 23 
A1AQ6 C20 C22  DOUB N Z 24 
A1AQ6 C22 C23  SING N N 25 
A1AQ6 C23 N24  SING Y N 26 
A1AQ6 N24 C25  SING Y N 27 
A1AQ6 C25 C26  DOUB Y N 28 
A1AQ6 C26 C27  SING Y N 29 
A1AQ6 C27 C23  DOUB Y N 30 
A1AQ6 C27 C28  SING N N 31 
A1AQ6 C25 C29  SING N N 32 
A1AQ6 C26 N30  SING N N 33 
A1AQ6 N30 C31  SING N N 34 
A1AQ6 C31 O32  DOUB N N 35 
A1AQ6 C02 F33  SING N N 36 
A1AQ6 C31 C34  SING N N 37 
A1AQ6 C34 C35  DOUB Y N 38 
A1AQ6 C35 C36  SING Y N 39 
A1AQ6 C36 C37  DOUB Y N 40 
A1AQ6 C37 O38  SING Y N 41 
A1AQ6 O38 C34  SING Y N 42 
A1AQ6 C12 H123 SING N N 43 
A1AQ6 C12 H122 SING N N 44 
A1AQ6 C12 H121 SING N N 45 
A1AQ6 C14 H141 SING N N 46 
A1AQ6 C14 H1   SING N N 47 
A1AQ6 C22 H221 SING N N 48 
A1AQ6 C28 H281 SING N N 49 
A1AQ6 C28 H283 SING N N 50 
A1AQ6 C28 H282 SING N N 51 
A1AQ6 C29 H291 SING N N 52 
A1AQ6 C29 H292 SING N N 53 
A1AQ6 C29 H293 SING N N 54 
A1AQ6 C35 H351 SING N N 55 
A1AQ6 C36 H361 SING N N 56 
A1AQ6 C01 H011 SING N N 57 
A1AQ6 C03 H031 SING N N 58 
A1AQ6 C04 H041 SING N N 59 
A1AQ6 C06 H061 SING N N 60 
A1AQ6 C07 H071 SING N N 61 
A1AQ6 C13 H131 SING N N 62 
A1AQ6 C17 H171 SING N N 63 
A1AQ6 C37 H371 SING N N 64 
A1AQ6 N08 H081 SING N N 65 
A1AQ6 N24 H2   SING N N 66 
A1AQ6 N30 H301 SING N N 67 
# 
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 
A1AQ6 SMILES           ACDLabs              12.01 "O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccco1"                                                                                                                                        
A1AQ6 InChI            InChI                1.06  "InChI=1S/C29H25FN4O4/c1-15-24(31-17(3)26(15)34-29(37)25-5-4-12-38-25)14-22-21-13-19(8-11-23(21)33-28(22)36)27(35)32-16(2)18-6-9-20(30)10-7-18/h4-10,12-14,16,31H,11H2,1-3H3,(H,32,35)(H,34,37)/b22-14-/t16-/m1/s1" 
A1AQ6 InChIKey         InChI                1.06  FLFIAOYKBCRNIL-LRSOKBAUSA-N                                                                                                                                                                                         
A1AQ6 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4occc4)c3C)/C2=C1)c5ccc(F)cc5"                                                                                                                                 
A1AQ6 SMILES           CACTVS               3.385 "C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4occc4)c3C)C2=C1)c5ccc(F)cc5"                                                                                                                                     
A1AQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)c2ccco2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F"                                                                                                                                   
A1AQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)c2ccco2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F"                                                                                                                                          
# 
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 
A1AQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide"              
A1AQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-3-[[4-(furan-2-ylcarbonylamino)-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-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 
A1AQ6 "Create component" 2024-05-13 RCSB 
A1AQ6 "Initial release"  2025-02-19 RCSB 
# 
