data_A1BMR
# 
_chem_comp.id                                    A1BMR 
_chem_comp.name                                  "(2S,3R)-1-benzyl-2-methylpiperidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        205.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMR 
_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        7HSN 
_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 
A1BMR N1  N1  N 0 1 N N N N N N -14.221 -17.919 49.159 0.672  -0.065 -0.346 N1  A1BMR 1  
A1BMR C4  C1  C 0 1 N N N N N N -14.741 -20.473 49.613 3.122  0.439  1.097  C4  A1BMR 2  
A1BMR C5  C2  C 0 1 N N N N N N -13.952 -19.817 50.744 1.749  0.556  1.765  C5  A1BMR 3  
A1BMR C6  C3  C 0 1 N N N N N N -13.588 -18.374 50.403 0.708  0.950  0.715  C6  A1BMR 4  
A1BMR C7  C4  C 0 1 N N N N N N -14.040 -16.475 48.961 -0.411 0.208  -1.299 C7  A1BMR 5  
A1BMR C8  C5  C 0 1 Y N N N N N -15.225 -15.657 49.419 -1.741 0.052  -0.608 C8  A1BMR 6  
A1BMR C10 C6  C 0 1 Y N N N N N -17.358 -14.635 48.968 -3.548 0.994  0.650  C10 A1BMR 7  
A1BMR C13 C7  C 0 1 Y N N N N N -15.281 -15.142 50.703 -2.371 -1.179 -0.591 C13 A1BMR 8  
A1BMR C1  C8  C 0 1 N N N N N N -12.365 -18.506 47.555 2.332  1.200  -1.626 C1  A1BMR 9  
A1BMR C11 C9  C 0 1 Y N N N N N -17.405 -14.144 50.249 -4.181 -0.235 0.661  C11 A1BMR 10 
A1BMR C12 C10 C 0 1 Y N N N N N -16.370 -14.391 51.115 -3.591 -1.322 0.043  C12 A1BMR 11 
A1BMR C2  C11 C 0 1 N N S N N N -13.802 -18.747 47.999 1.966  -0.162 -1.033 C2  A1BMR 12 
A1BMR C3  C12 C 0 1 N N R N N N -14.080 -20.238 48.264 3.045  -0.590 -0.034 C3  A1BMR 13 
A1BMR C9  C13 C 0 1 Y N N N N N -16.271 -15.386 48.553 -2.328 1.137  0.015  C9  A1BMR 14 
A1BMR O1  O1  O 0 1 N N N N N N -14.906 -20.729 47.208 2.713  -1.870 0.507  O1  A1BMR 15 
A1BMR H8  H2  H 0 1 N N N N N N -15.756 -20.049 49.593 3.413  1.407  0.690  H8  A1BMR 16 
A1BMR H7  H3  H 0 1 N N N N N N -14.799 -21.556 49.799 3.859  0.117  1.833  H7  A1BMR 17 
A1BMR H9  H4  H 0 1 N N N N N N -14.563 -19.826 51.659 1.476  -0.403 2.206  H9  A1BMR 18 
A1BMR H10 H5  H 0 1 N N N N N N -13.028 -20.389 50.915 1.787  1.317  2.544  H10 A1BMR 19 
A1BMR H11 H6  H 0 1 N N N N N N -13.917 -17.722 51.226 0.975  1.915  0.284  H11 A1BMR 20 
A1BMR H12 H7  H 0 1 N N N N N N -12.496 -18.301 50.291 -0.273 1.020  1.184  H12 A1BMR 21 
A1BMR H13 H8  H 0 1 N N N N N N -13.154 -16.153 49.527 -0.315 1.226  -1.676 H13 A1BMR 22 
A1BMR H14 H9  H 0 1 N N N N N N -13.879 -16.287 47.889 -0.349 -0.495 -2.131 H14 A1BMR 23 
A1BMR H16 H10 H 0 1 N N N N N N -18.169 -14.436 48.283 -4.008 1.843  1.132  H16 A1BMR 24 
A1BMR H19 H11 H 0 1 N N N N N N -14.468 -15.327 51.390 -1.910 -2.028 -1.074 H19 A1BMR 25 
A1BMR H2  H12 H 0 1 N N N N N N -12.211 -17.431 47.377 3.292  1.128  -2.136 H2  A1BMR 26 
A1BMR H3  H13 H 0 1 N N N N N N -11.676 -18.850 48.340 1.564  1.505  -2.337 H3  A1BMR 27 
A1BMR H1  H14 H 0 1 N N N N N N -12.170 -19.063 46.627 2.400  1.938  -0.826 H1  A1BMR 28 
A1BMR H17 H15 H 0 1 N N N N N N -18.256 -13.564 50.575 -5.136 -0.346 1.153  H17 A1BMR 29 
A1BMR H18 H16 H 0 1 N N N N N N -16.404 -13.999 52.121 -4.083 -2.283 0.056  H18 A1BMR 30 
A1BMR H4  H17 H 0 1 N N N N N N -14.443 -18.459 47.152 1.899  -0.900 -1.832 H4  A1BMR 31 
A1BMR H5  H18 H 0 1 N N N N N N -13.117 -20.770 48.255 4.008  -0.647 -0.541 H5  A1BMR 32 
A1BMR H15 H19 H 0 1 N N N N N N -16.239 -15.765 47.542 -1.833 2.097  0.006  H15 A1BMR 33 
A1BMR H6  H20 H 0 1 N N N N N N -15.091 -21.650 47.352 3.355  -2.204 1.148  H6  A1BMR 34 
# 
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 
A1BMR C1  C2  SING N N 1  
A1BMR C2  C3  SING N N 2  
A1BMR C3  O1  SING N N 3  
A1BMR C3  C4  SING N N 4  
A1BMR C4  C5  SING N N 5  
A1BMR C5  C6  SING N N 6  
A1BMR C6  N1  SING N N 7  
A1BMR N1  C7  SING N N 8  
A1BMR C7  C8  SING N N 9  
A1BMR C8  C9  DOUB Y N 10 
A1BMR C9  C10 SING Y N 11 
A1BMR C10 C11 DOUB Y N 12 
A1BMR C11 C12 SING Y N 13 
A1BMR C12 C13 DOUB Y N 14 
A1BMR C2  N1  SING N N 15 
A1BMR C8  C13 SING Y N 16 
A1BMR C4  H8  SING N N 17 
A1BMR C4  H7  SING N N 18 
A1BMR C5  H9  SING N N 19 
A1BMR C5  H10 SING N N 20 
A1BMR C6  H11 SING N N 21 
A1BMR C6  H12 SING N N 22 
A1BMR C7  H13 SING N N 23 
A1BMR C7  H14 SING N N 24 
A1BMR C10 H16 SING N N 25 
A1BMR C13 H19 SING N N 26 
A1BMR C1  H2  SING N N 27 
A1BMR C1  H3  SING N N 28 
A1BMR C1  H1  SING N N 29 
A1BMR C11 H17 SING N N 30 
A1BMR C12 H18 SING N N 31 
A1BMR C2  H4  SING N N 32 
A1BMR C3  H5  SING N N 33 
A1BMR C9  H15 SING N N 34 
A1BMR O1  H6  SING N N 35 
# 
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 
A1BMR SMILES           ACDLabs              14.52   "CC1C(O)CCCN1Cc1ccccc1"                                                                        
A1BMR InChI            InChI                1.06    "InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3" 
A1BMR InChIKey         InChI                1.06    ZFJGRVQFTNBLRP-UHFFFAOYSA-N                                                                    
A1BMR SMILES_CANONICAL CACTVS               3.385   "C[C@H]1[C@H](O)CCCN1Cc2ccccc2"                                                                
A1BMR SMILES           CACTVS               3.385   "C[CH]1[CH](O)CCCN1Cc2ccccc2"                                                                  
A1BMR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1[C@@H](CCCN1Cc2ccccc2)O"                                                               
A1BMR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C(CCCN1Cc2ccccc2)O"                                                                        
# 
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 
A1BMR "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,3R)-1-benzyl-2-methylpiperidin-3-ol"               
A1BMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},3~{R})-2-methyl-1-(phenylmethyl)piperidin-3-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 
A1BMR "Create component" 2024-12-23 RCSB 
A1BMR "Initial release"  2025-08-13 RCSB 
# 
