data_A1IDO
# 
_chem_comp.id                                    A1IDO 
_chem_comp.name                                  "~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        370.873 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDO 
_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        9FKZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IDO C1  C1  C  0 1 N N N N N N -0.258 -4.965 5.428  5.172  -2.483 -0.589 C1  A1IDO 1  
A1IDO C2  C2  C  0 1 N N N N N N 0.127  -3.909 4.376  4.022  -1.807 0.199  C2  A1IDO 2  
A1IDO C3  C3  C  0 1 N N R N N N 0.651  -2.753 5.209  4.318  -0.299 0.009  C3  A1IDO 3  
A1IDO C7  C4  C  0 1 Y N N N N N -1.053 0.682  3.230  0.377  0.719  -0.342 C7  A1IDO 4  
A1IDO C8  C5  C  0 1 Y N N N N N -1.614 1.655  4.045  -0.230 1.553  0.587  C8  A1IDO 5  
A1IDO C9  C6  C  0 1 Y N N N N N -1.735 1.414  5.408  0.494  2.021  1.676  C9  A1IDO 6  
A1IDO C10 C7  C  0 1 Y N N N N N -1.310 0.214  5.949  1.816  1.656  1.834  C10 A1IDO 7  
A1IDO C11 C8  C  0 1 N N N N N N -1.299 4.094  3.753  -2.584 1.432  1.363  C11 A1IDO 8  
A1IDO C12 C9  C  0 1 Y N N N N N 0.155  3.973  3.370  -3.145 0.128  0.859  C12 A1IDO 9  
A1IDO C13 C10 C  0 1 Y N N N N N 0.544  3.987  2.040  -4.245 0.127  0.021  C13 A1IDO 10 
A1IDO C14 C11 C  0 1 Y N N N N N 1.875  3.872  1.683  -4.761 -1.069 -0.442 C14 A1IDO 11 
A1IDO C15 C12 C  0 1 Y N N N N N 2.821  3.732  2.672  -4.176 -2.265 -0.067 C15 A1IDO 12 
A1IDO C16 C13 C  0 1 Y N N N N N 2.469  3.724  3.998  -3.075 -2.264 0.772  C16 A1IDO 13 
A1IDO C19 C14 C  0 1 N N N N N N -3.026 3.483  1.296  -0.901 3.297  -1.478 C19 A1IDO 14 
A1IDO C20 C15 C  0 1 N N N N N N -3.092 2.352  0.281  -1.248 4.146  -2.442 C20 A1IDO 15 
A1IDO O1  O1  O  0 1 N N N N N N -4.302 2.782  3.181  -3.103 2.990  -0.778 O1  A1IDO 16 
A1IDO C18 C16 C  0 1 N N N N N N -3.193 3.011  2.723  -1.929 2.730  -0.592 C18 A1IDO 17 
A1IDO N1  N1  N  0 1 N N N N N N -2.074 2.885  3.485  -1.571 1.923  0.426  N1  A1IDO 18 
A1IDO C17 C17 C  0 1 Y N N N N N 1.135  3.842  4.340  -2.557 -1.067 1.229  C17 A1IDO 19 
A1IDO CL  CL1 CL 0 0 N N N N N N 4.491  3.516  2.232  -4.823 -3.768 -0.647 CL  A1IDO 20 
A1IDO C6  C18 C  0 1 Y N N N N N -0.623 -0.518 3.767  1.700  0.355  -0.183 C6  A1IDO 21 
A1IDO C5  C19 C  0 1 Y N N N N N -0.757 -0.755 5.127  2.422  0.822  0.906  C5  A1IDO 22 
A1IDO O   O2  O  0 1 N N N N N N -0.417 -1.934 5.762  3.724  0.464  1.062  O   A1IDO 23 
A1IDO C4  C20 C  0 1 N N N N N N 1.454  -3.429 6.309  5.856  -0.203 0.075  C4  A1IDO 24 
A1IDO C   C21 C  0 1 N N R N N N 0.618  -4.670 6.656  6.399  -1.592 -0.305 C   A1IDO 25 
A1IDO N   N2  N  0 1 N N N N N N 1.504  -5.813 6.902  7.237  -1.492 -1.508 N   A1IDO 26 
A1IDO H1  H1  H  0 1 N N N N N N -1.323 -4.877 5.687  5.343  -3.495 -0.222 H1  A1IDO 27 
A1IDO H2  H2  H  0 1 N N N N N N -0.056 -5.977 5.047  4.949  -2.497 -1.655 H2  A1IDO 28 
A1IDO H3  H3  H  0 1 N N N N N N -0.750 -3.603 3.787  3.055  -2.069 -0.229 H3  A1IDO 29 
A1IDO H4  H4  H  0 1 N N N N N N 0.907  -4.292 3.701  4.065  -2.079 1.254  H4  A1IDO 30 
A1IDO H5  H5  H  0 1 N N N N N N 1.323  -2.136 4.594  3.953  0.042  -0.960 H5  A1IDO 31 
A1IDO H6  H6  H  0 1 N N N N N N -0.952 0.863  2.170  -0.186 0.351  -1.187 H6  A1IDO 32 
A1IDO H7  H7  H  0 1 N N N N N N -2.164 2.169  6.050  0.022  2.670  2.399  H7  A1IDO 33 
A1IDO H8  H8  H  0 1 N N N N N N -1.409 0.033  7.009  2.378  2.019  2.682  H8  A1IDO 34 
A1IDO H9  H9  H  0 1 N N N N N N -1.359 4.315  4.829  -3.386 2.165  1.447  H9  A1IDO 35 
A1IDO H10 H10 H  0 1 N N N N N N -1.741 4.925  3.183  -2.129 1.278  2.342  H10 A1IDO 36 
A1IDO H11 H11 H  0 1 N N N N N N -0.205 4.089  1.269  -4.702 1.061  -0.271 H11 A1IDO 37 
A1IDO H12 H12 H  0 1 N N N N N N 2.167  3.892  0.644  -5.620 -1.070 -1.096 H12 A1IDO 38 
A1IDO H13 H13 H  0 1 N N N N N N 3.224  3.627  4.764  -2.618 -3.197 1.065  H13 A1IDO 39 
A1IDO H14 H14 H  0 1 N N N N N N -2.875 4.518  1.025  0.135  3.024  -1.347 H14 A1IDO 40 
A1IDO H16 H16 H  0 1 N N N N N N -2.986 2.565  -0.772 -2.285 4.419  -2.573 H16 A1IDO 41 
A1IDO H17 H17 H  0 1 N N N N N N -3.245 1.336  0.614  -0.493 4.562  -3.093 H17 A1IDO 42 
A1IDO H19 H19 H  0 1 N N N N N N 0.852  3.832  5.382  -1.695 -1.065 1.880  H19 A1IDO 43 
A1IDO H20 H20 H  0 1 N N N N N N -0.183 -1.270 3.128  2.172  -0.294 -0.905 H20 A1IDO 44 
A1IDO H21 H21 H  0 1 N N N N N N 2.452  -3.717 5.947  6.214  0.544  -0.633 H21 A1IDO 45 
A1IDO H22 H22 H  0 1 N N N N N N 1.557  -2.768 7.182  6.171  0.057  1.085  H22 A1IDO 46 
A1IDO H23 H23 H  0 1 N N N N N N -0.016 -4.466 7.531  6.978  -2.005 0.521  H23 A1IDO 47 
A1IDO H24 H24 H  0 1 N N N N N N 2.076  -5.626 7.700  7.583  -2.399 -1.783 H24 A1IDO 48 
A1IDO H25 H25 H  0 1 N N N N N N 0.954  -6.631 7.071  6.734  -1.053 -2.264 H25 A1IDO 49 
# 
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 
A1IDO C20 C19 DOUB N N 1  
A1IDO C19 C18 SING N N 2  
A1IDO C14 C13 DOUB Y N 3  
A1IDO C14 C15 SING Y N 4  
A1IDO C13 C12 SING Y N 5  
A1IDO CL  C15 SING N N 6  
A1IDO C15 C16 DOUB Y N 7  
A1IDO C18 O1  DOUB N N 8  
A1IDO C18 N1  SING N N 9  
A1IDO C7  C6  DOUB Y N 10 
A1IDO C7  C8  SING Y N 11 
A1IDO C12 C11 SING N N 12 
A1IDO C12 C17 DOUB Y N 13 
A1IDO N1  C11 SING N N 14 
A1IDO N1  C8  SING N N 15 
A1IDO C6  C5  SING Y N 16 
A1IDO C16 C17 SING Y N 17 
A1IDO C8  C9  DOUB Y N 18 
A1IDO C2  C3  SING N N 19 
A1IDO C2  C1  SING N N 20 
A1IDO C5  O   SING N N 21 
A1IDO C5  C10 DOUB Y N 22 
A1IDO C3  O   SING N N 23 
A1IDO C3  C4  SING N N 24 
A1IDO C9  C10 SING Y N 25 
A1IDO C1  C   SING N N 26 
A1IDO C4  C   SING N N 27 
A1IDO C   N   SING N N 28 
A1IDO C1  H1  SING N N 29 
A1IDO C1  H2  SING N N 30 
A1IDO C2  H3  SING N N 31 
A1IDO C2  H4  SING N N 32 
A1IDO C3  H5  SING N N 33 
A1IDO C7  H6  SING N N 34 
A1IDO C9  H7  SING N N 35 
A1IDO C10 H8  SING N N 36 
A1IDO C11 H9  SING N N 37 
A1IDO C11 H10 SING N N 38 
A1IDO C13 H11 SING N N 39 
A1IDO C14 H12 SING N N 40 
A1IDO C16 H13 SING N N 41 
A1IDO C19 H14 SING N N 42 
A1IDO C20 H16 SING N N 43 
A1IDO C20 H17 SING N N 44 
A1IDO C17 H19 SING N N 45 
A1IDO C6  H20 SING N N 46 
A1IDO C4  H21 SING N N 47 
A1IDO C4  H22 SING N N 48 
A1IDO C   H23 SING N N 49 
A1IDO N   H24 SING N N 50 
A1IDO N   H25 SING N N 51 
# 
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 
A1IDO InChI            InChI                1.06  "InChI=1S/C21H23ClN2O2/c1-2-21(25)24(14-15-3-5-16(22)6-4-15)18-8-11-19(12-9-18)26-20-10-7-17(23)13-20/h2-6,8-9,11-12,17,20H,1,7,10,13-14,23H2/t17-,20-/m1/s1" 
A1IDO InChIKey         InChI                1.06  RCIGCKKIWRZXFW-YLJYHZDGSA-N                                                                                                                                   
A1IDO SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C"                                                                                                      
A1IDO SMILES           CACTVS               3.385 "N[CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C"                                                                                                         
A1IDO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)O[C@@H]3CC[C@H](C3)N"                                                                                                      
A1IDO SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)OC3CCC(C3)N"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IDO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDO "Create component" 2024-06-06 PDBE 
A1IDO "Initial release"  2024-10-02 RCSB 
A1IDO "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IDO 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C20 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
