data_A1LWL
# 
_chem_comp.id                                    A1LWL 
_chem_comp.name                                  vesamicol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol; 2-(4-Phenylpiperidino)cyclohexanol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        259.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWL 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LWL C11  C1  C 0 1 N N N N N N ? ? ? -4.751 0.849  0.200  C11  A1LWL 1  
A1LWL C15  C2  C 0 1 Y N N N N N ? ? ? 4.069  -1.208 0.431  C15  A1LWL 2  
A1LWL C14  C3  C 0 1 Y N N N N N ? ? ? 3.124  -0.259 0.087  C14  A1LWL 3  
A1LWL C13  C4  C 0 1 N N N N N N ? ? ? -5.128 -0.532 0.740  C13  A1LWL 4  
A1LWL C12  C5  C 0 1 N N N N N N ? ? ? -4.424 -1.612 -0.086 C12  A1LWL 5  
A1LWL C18  C6  C 0 1 Y N N N N N ? ? ? 4.859  1.370  -0.176 C18  A1LWL 6  
A1LWL C19  C7  C 0 1 Y N N N N N ? ? ? 5.803  0.421  0.168  C19  A1LWL 7  
A1LWL C16  C8  C 0 1 Y N N N N N ? ? ? 3.519  1.030  -0.217 C16  A1LWL 8  
A1LWL C17  C9  C 0 1 Y N N N N N ? ? ? 5.408  -0.868 0.471  C17  A1LWL 9  
A1LWL O01  O1  O 0 1 N N N N N N ? ? ? -2.883 2.329  -0.205 O01  A1LWL 10 
A1LWL N02  N1  N 0 1 N N N N N N ? ? ? -1.077 0.141  -0.433 N02  A1LWL 11 
A1LWL C03  C10 C 0 1 N N S N N N ? ? ? -2.532 -0.041 -0.527 C03  A1LWL 12 
A1LWL C04  C11 C 0 1 N N S N N N ? ? ? -3.236 1.038  0.299  C04  A1LWL 13 
A1LWL C05  C12 C 0 1 N N N N N N ? ? ? -2.909 -1.422 0.012  C05  A1LWL 14 
A1LWL C06  C13 C 0 1 N N N N N N ? ? ? -0.376 -0.720 -1.393 C06  A1LWL 15 
A1LWL C07  C14 C 0 1 N N N N N N ? ? ? -0.605 -0.096 0.937  C07  A1LWL 16 
A1LWL C08  C15 C 0 1 N N N N N N ? ? ? 1.664  -0.630 0.043  C08  A1LWL 17 
A1LWL C09  C16 C 0 1 N N N N N N ? ? ? 1.120  -0.400 -1.370 C09  A1LWL 18 
A1LWL C10  C17 C 0 1 N N N N N N ? ? ? 0.885  0.243  1.030  C10  A1LWL 19 
A1LWL H112 H1  H 0 0 N N N N N N ? ? ? -5.060 0.929  -0.841 H112 A1LWL 20 
A1LWL H111 H2  H 0 0 N N N N N N ? ? ? -5.252 1.618  0.789  H111 A1LWL 21 
A1LWL H151 H3  H 0 0 N N N N N N ? ? ? 3.760  -2.215 0.673  H151 A1LWL 22 
A1LWL H131 H4  H 0 0 N N N N N N ? ? ? -4.818 -0.613 1.782  H131 A1LWL 23 
A1LWL H132 H5  H 0 0 N N N N N N ? ? ? -6.207 -0.667 0.670  H132 A1LWL 24 
A1LWL H122 H6  H 0 0 N N N N N N ? ? ? -4.693 -2.596 0.299  H122 A1LWL 25 
A1LWL H121 H7  H 0 0 N N N N N N ? ? ? -4.734 -1.531 -1.128 H121 A1LWL 26 
A1LWL H181 H8  H 0 0 N N N N N N ? ? ? 5.167  2.378  -0.414 H181 A1LWL 27 
A1LWL H191 H9  H 0 0 N N N N N N ? ? ? 6.849  0.687  0.199  H191 A1LWL 28 
A1LWL H161 H10 H 0 0 N N N N N N ? ? ? 2.782  1.772  -0.486 H161 A1LWL 29 
A1LWL H171 H11 H 0 0 N N N N N N ? ? ? 6.146  -1.610 0.740  H171 A1LWL 30 
A1LWL H011 H12 H 0 0 N N N N N N ? ? ? -3.294 3.063  0.272  H011 A1LWL 31 
A1LWL H031 H14 H 0 0 N N N N N N ? ? ? -2.842 0.039  -1.569 H031 A1LWL 32 
A1LWL H041 H15 H 0 0 N N N N N N ? ? ? -2.926 0.958  1.340  H041 A1LWL 33 
A1LWL H051 H16 H 0 0 N N N N N N ? ? ? -2.599 -1.502 1.054  H051 A1LWL 34 
A1LWL H052 H17 H 0 0 N N N N N N ? ? ? -2.408 -2.191 -0.576 H052 A1LWL 35 
A1LWL H061 H18 H 0 0 N N N N N N ? ? ? -0.528 -1.765 -1.122 H061 A1LWL 36 
A1LWL H062 H19 H 0 0 N N N N N N ? ? ? -0.769 -0.544 -2.394 H062 A1LWL 37 
A1LWL H072 H20 H 0 0 N N N N N N ? ? ? -1.164 0.534  1.628  H072 A1LWL 38 
A1LWL H071 H21 H 0 0 N N N N N N ? ? ? -0.756 -1.143 1.197  H071 A1LWL 39 
A1LWL H081 H22 H 0 0 N N N N N N ? ? ? 1.547  -1.680 0.312  H081 A1LWL 40 
A1LWL H091 H23 H 0 0 N N N N N N ? ? ? 1.643  -1.051 -2.071 H091 A1LWL 41 
A1LWL H092 H24 H 0 0 N N N N N N ? ? ? 1.274  0.641  -1.654 H092 A1LWL 42 
A1LWL H102 H25 H 0 0 N N N N N N ? ? ? 1.035  1.294  0.784  H102 A1LWL 43 
A1LWL H101 H26 H 0 0 N N N N N N ? ? ? 1.239  0.052  2.043  H101 A1LWL 44 
# 
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 
A1LWL C12 C13  SING N N 1  
A1LWL C12 C05  SING N N 2  
A1LWL C11 C13  SING N N 3  
A1LWL C11 C04  SING N N 4  
A1LWL C04 O01  SING N N 5  
A1LWL C04 C03  SING N N 6  
A1LWL C05 C03  SING N N 7  
A1LWL C03 N02  SING N N 8  
A1LWL C07 N02  SING N N 9  
A1LWL C07 C10  SING N N 10 
A1LWL N02 C06  SING N N 11 
A1LWL C10 C08  SING N N 12 
A1LWL C06 C09  SING N N 13 
A1LWL C08 C09  SING N N 14 
A1LWL C08 C14  SING N N 15 
A1LWL C15 C14  DOUB Y N 16 
A1LWL C15 C17  SING Y N 17 
A1LWL C14 C16  SING Y N 18 
A1LWL C17 C19  DOUB Y N 19 
A1LWL C16 C18  DOUB Y N 20 
A1LWL C19 C18  SING Y N 21 
A1LWL C11 H112 SING N N 22 
A1LWL C11 H111 SING N N 23 
A1LWL C15 H151 SING N N 24 
A1LWL C13 H131 SING N N 25 
A1LWL C13 H132 SING N N 26 
A1LWL C12 H122 SING N N 27 
A1LWL C12 H121 SING N N 28 
A1LWL C18 H181 SING N N 29 
A1LWL C19 H191 SING N N 30 
A1LWL C16 H161 SING N N 31 
A1LWL C17 H171 SING N N 32 
A1LWL O01 H011 SING N N 33 
A1LWL C03 H031 SING N N 34 
A1LWL C04 H041 SING N N 35 
A1LWL C05 H051 SING N N 36 
A1LWL C05 H052 SING N N 37 
A1LWL C06 H061 SING N N 38 
A1LWL C06 H062 SING N N 39 
A1LWL C07 H072 SING N N 40 
A1LWL C07 H071 SING N N 41 
A1LWL C08 H081 SING N N 42 
A1LWL C09 H091 SING N N 43 
A1LWL C09 H092 SING N N 44 
A1LWL C10 H102 SING N N 45 
A1LWL C10 H101 SING N N 46 
# 
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 
A1LWL InChI            InChI                1.06  "InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m0/s1" 
A1LWL InChIKey         InChI                1.06  YSSBJODGIYRAMI-IRXDYDNUSA-N                                                                                                
A1LWL SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CCCC[C@@H]1N2CCC(CC2)c3ccccc3"                                                                                     
A1LWL SMILES           CACTVS               3.385 "O[CH]1CCCC[CH]1N2CCC(CC2)c3ccccc3"                                                                                        
A1LWL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCN(CC2)[C@H]3CCCC[C@@H]3O"                                                                                   
A1LWL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCN(CC2)C3CCCCC3O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1LWL 
_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        "(1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWL "Create component" 2024-01-16 PDBJ 
A1LWL "Initial release"  2024-06-19 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1LWL "(1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol" PDB     ? 
2 A1LWL "2-(4-Phenylpiperidino)cyclohexanol"                      PUBCHEM ? 
# 
