data_A1CIW
# 
_chem_comp.id                                    A1CIW 
_chem_comp.name                                  darifenacin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-18 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        426.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CIW 
_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        9PLK 
_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 
A1CIW C01 C1  C 0 1 Y N N N N N -21.940 -18.597 -11.767 5.595  -1.433 0.046  C01 A1CIW 1  
A1CIW C02 C2  C 0 1 Y N N N N N -23.210 -18.273 -11.275 4.438  -1.276 -0.688 C02 A1CIW 2  
A1CIW C03 C3  C 0 1 Y N N N N N -23.704 -18.934 -10.146 3.988  -0.012 -1.021 C03 A1CIW 3  
A1CIW C04 C4  C 0 1 Y N N N N N -22.919 -19.907 -9.513  4.705  1.101  -0.618 C04 A1CIW 4  
A1CIW C05 C5  C 0 1 Y N N N N N -21.647 -20.232 -10.001 5.863  0.946  0.112  C05 A1CIW 5  
A1CIW C06 C6  C 0 1 Y N N N N N -21.147 -19.570 -11.141 6.321  -0.318 0.459  C06 A1CIW 6  
A1CIW C07 C7  C 0 1 N N N N N N -20.520 -21.160 -9.506  6.852  1.948  0.676  C07 A1CIW 7  
A1CIW C08 C8  C 0 1 N N N N N N -19.315 -20.822 -10.392 8.066  1.047  1.005  C08 A1CIW 8  
A1CIW C10 C9  C 0 1 N N N N N N -25.098 -18.592 -9.570  2.721  0.154  -1.819 C10 A1CIW 9  
A1CIW C11 C10 C 0 1 N N N N N N -25.383 -17.136 -9.098  1.528  0.260  -0.867 C11 A1CIW 10 
A1CIW C13 C11 C 0 1 N N N N N N -23.495 -14.928 -6.955  -1.455 -1.239 -1.946 C13 A1CIW 11 
A1CIW C14 C12 C 0 1 N N S N N N -22.377 -15.889 -7.413  -2.072 0.086  -1.426 C14 A1CIW 12 
A1CIW C15 C13 C 0 1 N N N N N N -23.178 -16.974 -8.122  -0.846 0.765  -0.767 C15 A1CIW 13 
A1CIW C16 C14 C 0 1 N N N N N N -24.682 -15.219 -7.912  -0.036 -0.819 -2.381 C16 A1CIW 14 
A1CIW C17 C15 C 0 1 N N N N N N -21.287 -16.407 -6.461  -3.168 -0.188 -0.393 C17 A1CIW 15 
A1CIW C18 C16 C 0 1 Y N N N N N -21.996 -17.480 -5.588  -3.626 1.115  0.210  C18 A1CIW 16 
A1CIW C19 C17 C 0 1 N N N N N N -20.722 -15.253 -5.614  -4.333 -0.867 -1.065 C19 A1CIW 17 
A1CIW C20 C18 C 0 1 Y N N N N N -20.155 -16.926 -7.389  -2.623 -1.081 0.692  C20 A1CIW 18 
A1CIW C21 C19 C 0 1 Y N N N N N -21.843 -18.860 -5.802  -4.300 2.038  -0.567 C21 A1CIW 19 
A1CIW C22 C20 C 0 1 Y N N N N N -22.513 -19.791 -4.999  -4.720 3.232  -0.013 C22 A1CIW 20 
A1CIW C23 C21 C 0 1 Y N N N N N -23.367 -19.353 -3.980  -4.466 3.504  1.318  C23 A1CIW 21 
A1CIW C24 C22 C 0 1 Y N N N N N -23.538 -17.981 -3.763  -3.793 2.581  2.096  C24 A1CIW 22 
A1CIW C25 C23 C 0 1 Y N N N N N -22.861 -17.057 -4.567  -3.376 1.384  1.543  C25 A1CIW 23 
A1CIW C28 C24 C 0 1 Y N N N N N -20.138 -16.477 -8.720  -1.292 -1.452 0.678  C28 A1CIW 24 
A1CIW C29 C25 C 0 1 Y N N N N N -19.149 -16.897 -9.617  -0.791 -2.267 1.676  C29 A1CIW 25 
A1CIW C30 C26 C 0 1 Y N N N N N -18.147 -17.768 -9.182  -1.622 -2.710 2.688  C30 A1CIW 26 
A1CIW C31 C27 C 0 1 Y N N N N N -18.143 -18.215 -7.855  -2.953 -2.337 2.703  C31 A1CIW 27 
A1CIW C32 C28 C 0 1 Y N N N N N -19.134 -17.789 -6.959  -3.454 -1.523 1.704  C32 A1CIW 28 
A1CIW N12 N1  N 0 1 N N N N N N -24.219 -16.261 -8.849  0.293  0.422  -1.646 N12 A1CIW 29 
A1CIW N26 N2  N 0 1 N N N N N N -20.132 -15.534 -4.301  -4.193 -2.114 -1.559 N26 A1CIW 30 
A1CIW O09 O1  O 0 1 N N N N N N -19.740 -19.804 -11.296 7.463  -0.243 1.196  O09 A1CIW 31 
A1CIW O27 O2  O 0 1 N N N N N N -20.745 -14.127 -6.030  -5.397 -0.293 -1.162 O27 A1CIW 32 
A1CIW H1  H1  H 0 1 N N N N N N -21.565 -18.089 -12.643 5.938  -2.424 0.305  H1  A1CIW 33 
A1CIW H2  H2  H 0 1 N N N N N N -23.805 -17.516 -11.765 3.881  -2.145 -1.004 H2  A1CIW 34 
A1CIW H3  H3  H 0 1 N N N N N N -23.300 -20.413 -8.638  4.358  2.090  -0.878 H3  A1CIW 35 
A1CIW H4  H4  H 0 1 N N N N N N -20.806 -22.215 -9.627  7.115  2.698  -0.070 H4  A1CIW 36 
A1CIW H5  H5  H 0 1 N N N N N N -18.993 -21.714 -10.950 8.768  1.025  0.171  H5  A1CIW 37 
A1CIW H6  H6  H 0 1 N N N N N N -25.836 -18.828 -10.351 2.787  1.060  -2.422 H6  A1CIW 38 
A1CIW H7  H7  H 0 1 N N N N N N -25.259 -19.249 -8.703  2.588  -0.708 -2.473 H7  A1CIW 39 
A1CIW H8  H8  H 0 1 N N N N N N -25.999 -16.653 -9.871  1.462  -0.646 -0.265 H8  A1CIW 40 
A1CIW H9  H9  H 0 1 N N N N N N -25.955 -17.199 -8.160  1.661  1.122  -0.213 H9  A1CIW 41 
A1CIW H10 H10 H 0 1 N N N N N N -23.169 -13.882 -7.048  -1.410 -1.982 -1.150 H10 A1CIW 42 
A1CIW H11 H11 H 0 1 N N N N N N -23.779 -15.132 -5.912  -2.022 -1.620 -2.796 H11 A1CIW 43 
A1CIW H12 H12 H 0 1 N N N N N N -21.839 -15.352 -8.208  -2.457 0.687  -2.250 H12 A1CIW 44 
A1CIW H13 H13 H 0 1 N N N N N N -23.622 -17.666 -7.392  -0.985 1.846  -0.731 H13 A1CIW 45 
A1CIW H14 H14 H 0 1 N N N N N N -22.537 -17.536 -8.817  -0.687 0.370  0.236  H14 A1CIW 46 
A1CIW H15 H15 H 0 1 N N N N N N -24.958 -14.308 -8.463  0.677  -1.603 -2.128 H15 A1CIW 47 
A1CIW H16 H16 H 0 1 N N N N N N -25.551 -15.580 -7.341  -0.016 -0.634 -3.455 H16 A1CIW 48 
A1CIW H17 H17 H 0 1 N N N N N N -21.200 -19.208 -6.597  -4.499 1.825  -1.607 H17 A1CIW 49 
A1CIW H18 H18 H 0 1 N N N N N N -22.371 -20.848 -5.166  -5.247 3.954  -0.621 H18 A1CIW 50 
A1CIW H19 H19 H 0 1 N N N N N N -23.891 -20.070 -3.365  -4.794 4.438  1.751  H19 A1CIW 51 
A1CIW H20 H20 H 0 1 N N N N N N -24.192 -17.636 -2.976  -3.594 2.793  3.136  H20 A1CIW 52 
A1CIW H21 H21 H 0 1 N N N N N N -23.007 -16.000 -4.399  -2.853 0.661  2.152  H21 A1CIW 53 
A1CIW H22 H22 H 0 1 N N N N N N -20.903 -15.794 -9.058  -0.643 -1.107 -0.114 H22 A1CIW 54 
A1CIW H23 H23 H 0 1 N N N N N N -19.160 -16.550 -10.640 0.249  -2.558 1.664  H23 A1CIW 55 
A1CIW H24 H24 H 0 1 N N N N N N -17.378 -18.095 -9.867  -1.230 -3.346 3.468  H24 A1CIW 56 
A1CIW H25 H25 H 0 1 N N N N N N -17.372 -18.892 -7.519  -3.601 -2.683 3.494  H25 A1CIW 57 
A1CIW H26 H26 H 0 1 N N N N N N -19.112 -18.126 -5.933  -4.493 -1.229 1.718  H26 A1CIW 58 
A1CIW H28 H28 H 0 1 N N N N N N -19.750 -14.789 -3.755  -3.366 -2.600 -1.420 H28 A1CIW 59 
A1CIW H29 H29 H 0 1 N N N N N N -20.112 -16.471 -3.952  -4.920 -2.524 -2.053 H29 A1CIW 60 
A1CIW H30 H30 H 0 1 N N N N N N -20.291 -20.961 -8.449  6.460  2.418  1.577  H30 A1CIW 61 
A1CIW H31 H31 H 0 1 N N N N N N -18.482 -20.456 -9.774  8.562  1.384  1.915  H31 A1CIW 62 
# 
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 
A1CIW C01 C02 DOUB Y N 1  
A1CIW C01 C06 SING Y N 2  
A1CIW O09 C06 SING N N 3  
A1CIW O09 C08 SING N N 4  
A1CIW C02 C03 SING Y N 5  
A1CIW C06 C05 DOUB Y N 6  
A1CIW C08 C07 SING N N 7  
A1CIW C03 C10 SING N N 8  
A1CIW C03 C04 DOUB Y N 9  
A1CIW C05 C04 SING Y N 10 
A1CIW C05 C07 SING N N 11 
A1CIW C29 C30 DOUB Y N 12 
A1CIW C29 C28 SING Y N 13 
A1CIW C10 C11 SING N N 14 
A1CIW C30 C31 SING Y N 15 
A1CIW C11 N12 SING N N 16 
A1CIW N12 C15 SING N N 17 
A1CIW N12 C16 SING N N 18 
A1CIW C28 C20 DOUB Y N 19 
A1CIW C15 C14 SING N N 20 
A1CIW C16 C13 SING N N 21 
A1CIW C31 C32 DOUB Y N 22 
A1CIW C14 C13 SING N N 23 
A1CIW C14 C17 SING N N 24 
A1CIW C20 C32 SING Y N 25 
A1CIW C20 C17 SING N N 26 
A1CIW C17 C19 SING N N 27 
A1CIW C17 C18 SING N N 28 
A1CIW O27 C19 DOUB N N 29 
A1CIW C21 C18 DOUB Y N 30 
A1CIW C21 C22 SING Y N 31 
A1CIW C19 N26 SING N N 32 
A1CIW C18 C25 SING Y N 33 
A1CIW C22 C23 DOUB Y N 34 
A1CIW C25 C24 DOUB Y N 35 
A1CIW C23 C24 SING Y N 36 
A1CIW C01 H1  SING N N 37 
A1CIW C02 H2  SING N N 38 
A1CIW C04 H3  SING N N 39 
A1CIW C07 H4  SING N N 40 
A1CIW C08 H5  SING N N 41 
A1CIW C10 H6  SING N N 42 
A1CIW C10 H7  SING N N 43 
A1CIW C11 H8  SING N N 44 
A1CIW C11 H9  SING N N 45 
A1CIW C13 H10 SING N N 46 
A1CIW C13 H11 SING N N 47 
A1CIW C14 H12 SING N N 48 
A1CIW C15 H13 SING N N 49 
A1CIW C15 H14 SING N N 50 
A1CIW C16 H15 SING N N 51 
A1CIW C16 H16 SING N N 52 
A1CIW C21 H17 SING N N 53 
A1CIW C22 H18 SING N N 54 
A1CIW C23 H19 SING N N 55 
A1CIW C24 H20 SING N N 56 
A1CIW C25 H21 SING N N 57 
A1CIW C28 H22 SING N N 58 
A1CIW C29 H23 SING N N 59 
A1CIW C30 H24 SING N N 60 
A1CIW C31 H25 SING N N 61 
A1CIW C32 H26 SING N N 62 
A1CIW N26 H28 SING N N 63 
A1CIW N26 H29 SING N N 64 
A1CIW C07 H30 SING N N 65 
A1CIW C08 H31 SING N N 66 
# 
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 
A1CIW SMILES           ACDLabs              14.52   "NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(C1)CCc1cc2CCOc2cc1"                                                                                                                      
A1CIW InChI            InChI                1.06    "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1" 
A1CIW InChIKey         InChI                1.06    HXGBXQDTNZMWGS-RUZDIDTESA-N                                                                                                                                                
A1CIW SMILES_CANONICAL CACTVS               3.385   "NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5"                                                                                                                 
A1CIW SMILES           CACTVS               3.385   "NC(=O)C([CH]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5"                                                                                                                   
A1CIW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(c2ccccc2)([C@@H]3CCN(C3)CCc4ccc5c(c4)CCO5)C(=O)N"                                                                                                             
A1CIW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(c2ccccc2)(C3CCN(C3)CCc4ccc5c(c4)CCO5)C(=O)N"                                                                                                                  
# 
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 
A1CIW "SYSTEMATIC NAME" ACDLabs              14.52   "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide"      
A1CIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(3~{S})-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CIW "Create component" 2025-07-18 RCSB 
A1CIW "Initial release"  2025-09-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CIW 
_pdbx_chem_comp_synonyms.name         "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
