data_A1CMV
# 
_chem_comp.id                                    A1CMV 
_chem_comp.name                                  "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H33 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                     2025-08-07 
_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                        477.038 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMV 
_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        9PY3 
_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 
A1CMV C10  C1  C  0 1 Y N N N N N 167.310 165.678 193.182 4.012  1.153  -0.607 C10  A1CMV 1  
A1CMV C11  C2  C  0 1 Y N N N N N 164.996 165.375 194.250 3.597  -1.261 -0.373 C11  A1CMV 2  
A1CMV C12  C3  C  0 1 N N N N N N 166.941 166.894 195.331 3.466  0.207  1.598  C12  A1CMV 3  
A1CMV C13  C4  C  0 1 Y N N N N N 166.532 157.642 198.842 -4.984 0.977  -0.460 C13  A1CMV 4  
A1CMV C14  C5  C  0 1 Y N N N N N 166.098 157.378 196.491 -5.803 -1.182 0.175  C14  A1CMV 5  
A1CMV C15  C6  C  0 1 Y N N N N N 166.667 166.312 192.138 5.371  1.258  -0.377 C15  A1CMV 6  
A1CMV C16  C7  C  0 1 Y N N N N N 164.169 166.435 194.539 4.439  -1.389 -1.462 C16  A1CMV 7  
A1CMV C17  C8  C  0 1 Y N N N N N 168.580 165.166 193.103 3.396  2.003  -1.507 C17  A1CMV 8  
A1CMV C18  C9  C  0 1 Y N N N N N 164.558 164.203 193.675 3.121  -2.388 0.269  C18  A1CMV 9  
A1CMV C19  C10 C  0 1 Y N N N N N 166.817 156.289 198.943 -6.282 1.441  -0.560 C19  A1CMV 10 
A1CMV C20  C11 C  0 1 Y N N N N N 166.383 156.025 196.596 -7.101 -0.716 0.086  C20  A1CMV 11 
A1CMV C21  C12 C  0 1 Y N N N N N 166.744 155.481 197.817 -7.342 0.595  -0.287 C21  A1CMV 12 
A1CMV C22  C13 C  0 1 Y N N N N N 167.352 166.434 190.925 6.113  2.217  -1.041 C22  A1CMV 13 
A1CMV C23  C14 C  0 1 Y N N N N N 162.806 166.298 194.255 4.801  -2.646 -1.912 C23  A1CMV 14 
A1CMV C24  C15 C  0 1 Y N N N N N 169.261 165.288 191.889 4.138  2.962  -2.171 C24  A1CMV 15 
A1CMV C25  C16 C  0 1 Y N N N N N 163.197 164.067 193.392 3.487  -3.645 -0.177 C25  A1CMV 16 
A1CMV C26  C17 C  0 1 N N N N N N 165.706 166.778 197.676 2.503  2.445  1.565  C26  A1CMV 17 
A1CMV C27  C18 C  0 1 N N N N N N 167.126 168.721 197.035 3.526  1.478  3.676  C27  A1CMV 18 
A1CMV C28  C19 C  0 1 Y N N N N N 168.650 165.924 190.791 5.496  3.071  -1.936 C28  A1CMV 19 
A1CMV C29  C20 C  0 1 Y N N N N N 162.316 165.118 193.681 4.319  -3.773 -1.273 C29  A1CMV 20 
A1CMV C01  C21 C  0 1 N N N N N N 165.854 159.697 197.522 -3.329 -0.842 0.005  C01  A1CMV 21 
A1CMV C02  C22 C  0 1 N N N N N N 165.632 160.133 196.086 -2.803 -0.623 1.426  C02  A1CMV 22 
A1CMV C03  C23 C  0 1 N N N N N N 167.001 160.492 198.083 -2.442 -0.079 -0.983 C03  A1CMV 23 
A1CMV C04  C24 C  0 1 N N N N N N 165.602 161.675 195.974 -1.346 -1.085 1.502  C04  A1CMV 24 
A1CMV C05  C25 C  0 1 N N N N N N 166.762 161.989 197.833 -0.996 -0.556 -0.837 C05  A1CMV 25 
A1CMV C06  C26 C  0 1 N N N N N N 166.435 163.580 196.475 0.888  -0.643 0.681  C06  A1CMV 26 
A1CMV C07  C27 C  0 1 N N N N N N 167.183 164.237 195.267 1.715  0.338  -0.153 C07  A1CMV 27 
A1CMV C08  C28 C  0 1 N N N N N N 166.557 165.538 194.573 3.203  0.108  0.117  C08  A1CMV 28 
A1CMV C09  C29 C  0 1 Y N N N N N 166.174 158.185 197.617 -4.745 -0.334 -0.093 C09  A1CMV 29 
A1CMV N01  N1  N  0 1 N N N N N N 166.635 162.274 196.550 -0.539 -0.324 0.539  N01  A1CMV 30 
A1CMV N02  N2  N  0 1 N N N N N N 166.567 167.414 196.677 3.173  1.344  2.260  N02  A1CMV 31 
A1CMV O01  O1  O  0 1 N N N N N N 164.695 159.979 198.272 -3.300 -2.236 -0.307 O01  A1CMV 32 
A1CMV O02  O2  O  0 1 N N N N N N 167.653 167.639 194.747 3.941  -0.737 2.193  O02  A1CMV 33 
A1CMV CL01 CL1 CL 0 0 N N N N N N 167.110 153.729 197.939 -8.973 1.176  -0.413 CL01 A1CMV 34 
A1CMV H1   H1  H  0 1 N N N N N N 166.589 158.273 199.717 -4.157 1.638  -0.673 H1   A1CMV 35 
A1CMV H2   H2  H  0 1 N N N N N N 165.818 157.801 195.538 -5.615 -2.204 0.466  H2   A1CMV 36 
A1CMV H3   H3  H  0 1 N N N N N N 165.666 166.702 192.254 5.853  0.591  0.323  H3   A1CMV 37 
A1CMV H4   H4  H  0 1 N N N N N N 164.559 167.344 194.971 4.815  -0.508 -1.961 H4   A1CMV 38 
A1CMV H5   H5  H  0 1 N N N N N N 169.039 164.683 193.953 2.335  1.919  -1.690 H5   A1CMV 39 
A1CMV H6   H6  H  0 1 N N N N N N 165.251 163.407 193.448 2.463  -2.288 1.120  H6   A1CMV 40 
A1CMV H7   H7  H  0 1 N N N N N N 167.095 155.865 199.896 -6.469 2.464  -0.851 H7   A1CMV 41 
A1CMV H8   H8  H  0 1 N N N N N N 166.323 155.393 195.722 -7.928 -1.378 0.294  H8   A1CMV 42 
A1CMV H9   H9  H  0 1 N N N N N N 166.878 166.924 190.087 7.174  2.299  -0.860 H9   A1CMV 43 
A1CMV H10  H10 H  0 1 N N N N N N 162.127 167.107 194.480 5.458  -2.746 -2.762 H10  A1CMV 44 
A1CMV H11  H11 H  0 1 N N N N N N 170.261 164.892 191.792 3.657  3.626  -2.874 H11  A1CMV 45 
A1CMV H12  H12 H  0 1 N N N N N N 162.824 163.154 192.951 3.116  -4.526 0.326  H12  A1CMV 46 
A1CMV H13  H13 H  0 1 N N N N N N 165.633 167.425 198.563 1.423  2.332  1.663  H13  A1CMV 47 
A1CMV H14  H14 H  0 1 N N N N N N 164.703 166.624 197.251 2.810  3.393  2.004  H14  A1CMV 48 
A1CMV H15  H15 H  0 1 N N N N N N 166.135 165.807 197.965 2.775  2.428  0.509  H15  A1CMV 49 
A1CMV H16  H16 H  0 1 N N N N N N 166.785 169.003 198.042 4.014  0.565  4.017  H16  A1CMV 50 
A1CMV H17  H17 H  0 1 N N N N N N 168.225 168.666 197.021 4.205  2.322  3.803  H17  A1CMV 51 
A1CMV H18  H18 H  0 1 N N N N N N 166.788 169.475 196.310 2.622  1.648  4.261  H18  A1CMV 52 
A1CMV H19  H19 H  0 1 N N N N N N 169.178 166.018 189.853 6.075  3.820  -2.454 H19  A1CMV 53 
A1CMV H20  H20 H  0 1 N N N N N N 161.263 165.018 193.462 4.606  -4.755 -1.622 H20  A1CMV 54 
A1CMV H21  H21 H  0 1 N N N N N N 164.673 159.728 195.731 -2.863 0.436  1.676  H21  A1CMV 55 
A1CMV H22  H22 H  0 1 N N N N N N 166.449 159.743 195.461 -3.405 -1.198 2.129  H22  A1CMV 56 
A1CMV H23  H23 H  0 1 N N N N N N 167.078 160.309 199.165 -2.786 -0.265 -2.000 H23  A1CMV 57 
A1CMV H24  H24 H  0 1 N N N N N N 167.935 160.183 197.591 -2.497 0.989  -0.771 H24  A1CMV 58 
A1CMV H25  H25 H  0 1 N N N N N N 165.595 161.945 194.908 -0.964 -0.917 2.509  H25  A1CMV 59 
A1CMV H26  H26 H  0 1 N N N N N N 164.680 162.039 196.451 -1.289 -2.147 1.265  H26  A1CMV 60 
A1CMV H27  H27 H  0 1 N N N N N N 167.615 162.555 198.237 -0.940 -1.621 -1.063 H27  A1CMV 61 
A1CMV H28  H28 H  0 1 N N N N N N 165.842 162.291 198.354 -0.359 -0.004 -1.528 H28  A1CMV 62 
A1CMV H29  H29 H  0 1 N N N N N N 166.793 164.045 197.406 1.070  -1.659 0.333  H29  A1CMV 63 
A1CMV H30  H30 H  0 1 N N N N N N 165.356 163.765 196.364 1.176  -0.561 1.729  H30  A1CMV 64 
A1CMV H31  H31 H  0 1 N N N N N N 167.270 163.467 194.486 1.509  0.179  -1.211 H31  A1CMV 65 
A1CMV H32  H32 H  0 1 N N N N N N 168.186 164.514 195.623 1.449  1.360  0.119  H32  A1CMV 66 
A1CMV H34  H34 H  0 1 N N N N N N 164.827 159.708 199.173 -3.840 -2.782 0.281  H34  A1CMV 67 
# 
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 
A1CMV C28 C22  DOUB Y N 1  
A1CMV C28 C24  SING Y N 2  
A1CMV C22 C15  SING Y N 3  
A1CMV C24 C17  DOUB Y N 4  
A1CMV C15 C10  DOUB Y N 5  
A1CMV C17 C10  SING Y N 6  
A1CMV C10 C08  SING N N 7  
A1CMV C25 C18  DOUB Y N 8  
A1CMV C25 C29  SING Y N 9  
A1CMV C18 C11  SING Y N 10 
A1CMV C29 C23  DOUB Y N 11 
A1CMV C11 C16  DOUB Y N 12 
A1CMV C11 C08  SING N N 13 
A1CMV C23 C16  SING Y N 14 
A1CMV C08 C07  SING N N 15 
A1CMV C08 C12  SING N N 16 
A1CMV O02 C12  DOUB N N 17 
A1CMV C07 C06  SING N N 18 
A1CMV C12 N02  SING N N 19 
A1CMV C04 C02  SING N N 20 
A1CMV C04 N01  SING N N 21 
A1CMV C02 C01  SING N N 22 
A1CMV C06 N01  SING N N 23 
A1CMV C14 C20  DOUB Y N 24 
A1CMV C14 C09  SING Y N 25 
A1CMV N01 C05  SING N N 26 
A1CMV C20 C21  SING Y N 27 
A1CMV N02 C27  SING N N 28 
A1CMV N02 C26  SING N N 29 
A1CMV C01 C09  SING N N 30 
A1CMV C01 C03  SING N N 31 
A1CMV C01 O01  SING N N 32 
A1CMV C09 C13  DOUB Y N 33 
A1CMV C21 CL01 SING N N 34 
A1CMV C21 C19  DOUB Y N 35 
A1CMV C05 C03  SING N N 36 
A1CMV C13 C19  SING Y N 37 
A1CMV C13 H1   SING N N 38 
A1CMV C14 H2   SING N N 39 
A1CMV C15 H3   SING N N 40 
A1CMV C16 H4   SING N N 41 
A1CMV C17 H5   SING N N 42 
A1CMV C18 H6   SING N N 43 
A1CMV C19 H7   SING N N 44 
A1CMV C20 H8   SING N N 45 
A1CMV C22 H9   SING N N 46 
A1CMV C23 H10  SING N N 47 
A1CMV C24 H11  SING N N 48 
A1CMV C25 H12  SING N N 49 
A1CMV C26 H13  SING N N 50 
A1CMV C26 H14  SING N N 51 
A1CMV C26 H15  SING N N 52 
A1CMV C27 H16  SING N N 53 
A1CMV C27 H17  SING N N 54 
A1CMV C27 H18  SING N N 55 
A1CMV C28 H19  SING N N 56 
A1CMV C29 H20  SING N N 57 
A1CMV C02 H21  SING N N 58 
A1CMV C02 H22  SING N N 59 
A1CMV C03 H23  SING N N 60 
A1CMV C03 H24  SING N N 61 
A1CMV C04 H25  SING N N 62 
A1CMV C04 H26  SING N N 63 
A1CMV C05 H27  SING N N 64 
A1CMV C05 H28  SING N N 65 
A1CMV C06 H29  SING N N 66 
A1CMV C06 H30  SING N N 67 
A1CMV C07 H31  SING N N 68 
A1CMV C07 H32  SING N N 69 
A1CMV O01 H34  SING N N 70 
# 
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 
A1CMV SMILES           ACDLabs              14.52   "CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1"                                                                                              
A1CMV InChI            InChI                1.06    "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" 
A1CMV InChIKey         InChI                1.06    RDOIQAHITMMDAJ-UHFFFAOYSA-N                                                                                                                               
A1CMV SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4"                                                                                              
A1CMV SMILES           CACTVS               3.385   "CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4"                                                                                              
A1CMV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4"                                                                                              
A1CMV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)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 
A1CMV "SYSTEMATIC NAME" ACDLabs              14.52   "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide"          
A1CMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-~{N},~{N}-dimethyl-2,2-diphenyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CMV "Create component" 2025-08-07 RCSB 
A1CMV "Initial release"  2025-11-12 RCSB 
# 
