data_JLD # _chem_comp.id JLD _chem_comp.name "[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 223.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLD _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 5QEN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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.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 JLD C10 C1 C 0 1 Y N N -50.518 -7.828 9.418 0.914 -0.347 0.311 C10 JLD 1 JLD C13 C2 C 0 1 Y N N -52.005 -9.718 7.872 3.631 -0.202 -0.182 C13 JLD 2 JLD C15 C3 C 0 1 Y N N -52.441 -8.380 7.979 2.742 -0.342 -1.235 C15 JLD 3 JLD C01 C4 C 0 1 N N N -48.242 -3.231 12.397 -4.725 -0.775 -0.355 C01 JLD 4 JLD N02 N1 N 0 1 N N N -49.019 -4.235 11.503 -3.261 -0.682 -0.429 N02 JLD 5 JLD C03 C5 C 0 1 N N N -49.664 -5.338 12.377 -2.626 -1.805 0.273 C03 JLD 6 JLD C04 C6 C 0 1 N N N -50.456 -6.246 11.474 -1.112 -1.756 0.052 C04 JLD 7 JLD C05 C7 C 0 1 N N R -49.678 -6.847 10.272 -0.567 -0.426 0.580 C05 JLD 8 JLD C06 C8 C 0 1 N N S -48.928 -5.685 9.489 -1.279 0.727 -0.133 C06 JLD 9 JLD C07 C9 C 0 1 N N N -48.054 -6.308 8.479 -0.783 2.060 0.431 C07 JLD 10 JLD O08 O1 O 0 1 N N N -47.282 -7.274 9.107 -1.360 3.136 -0.312 O08 JLD 11 JLD C09 C10 C 0 1 N N N -48.130 -4.805 10.404 -2.788 0.606 0.093 C09 JLD 12 JLD C11 C11 C 0 1 Y N N -50.146 -9.165 9.281 1.800 -0.213 1.363 C11 JLD 13 JLD C12 C12 C 0 1 Y N N -50.842 -10.117 8.526 3.158 -0.140 1.118 C12 JLD 14 JLD F14 F1 F 0 1 N N N -52.695 -10.577 7.155 4.958 -0.131 -0.423 F14 JLD 15 JLD C16 C13 C 0 1 Y N N -51.673 -7.482 8.747 1.385 -0.414 -0.987 C16 JLD 16 JLD H151 H1 H 0 0 N N N -53.343 -8.052 7.484 3.110 -0.391 -2.249 H151 JLD 17 JLD H013 H2 H 0 0 N N N -48.911 -2.840 13.177 -5.042 -0.686 0.684 H013 JLD 18 JLD H011 H3 H 0 0 N N N -47.390 -3.743 12.868 -5.170 0.029 -0.941 H011 JLD 19 JLD H012 H4 H 0 0 N N N -47.874 -2.399 11.779 -5.049 -1.737 -0.752 H012 JLD 20 JLD H031 H6 H 0 0 N N N -50.330 -4.881 13.123 -2.840 -1.735 1.339 H031 JLD 21 JLD H032 H7 H 0 0 N N N -48.880 -5.914 12.890 -3.019 -2.745 -0.115 H032 JLD 22 JLD H042 H8 H 0 0 N N N -51.303 -5.669 11.074 -0.640 -2.581 0.586 H042 JLD 23 JLD H041 H9 H 0 0 N N N -50.835 -7.080 12.082 -0.897 -1.842 -1.013 H041 JLD 24 JLD H051 H10 H 0 0 N N N -48.877 -7.456 10.716 -0.747 -0.359 1.653 H051 JLD 25 JLD H061 H11 H 0 0 N N N -49.690 -5.075 8.982 -1.066 0.681 -1.201 H061 JLD 26 JLD H072 H12 H 0 0 N N N -47.402 -5.545 8.030 -1.076 2.143 1.478 H072 JLD 27 JLD H071 H13 H 0 0 N N N -48.667 -6.774 7.694 0.303 2.106 0.353 H071 JLD 28 JLD H081 H14 H 0 0 N N N -46.711 -7.687 8.470 -1.089 4.013 -0.008 H081 JLD 29 JLD H092 H15 H 0 0 N N N -47.322 -5.395 10.861 -3.299 1.418 -0.425 H092 JLD 30 JLD H091 H16 H 0 0 N N N -47.696 -3.978 9.823 -3.001 0.665 1.161 H091 JLD 31 JLD H111 H17 H 0 0 N N N -49.254 -9.491 9.796 1.431 -0.164 2.377 H111 JLD 32 JLD H121 H18 H 0 0 N N N -50.486 -11.134 8.453 3.851 -0.034 1.940 H121 JLD 33 JLD H161 H19 H 0 0 N N N -52.010 -6.458 8.815 0.691 -0.524 -1.808 H161 JLD 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 JLD F14 C13 SING N N 1 JLD C13 C15 DOUB Y N 2 JLD C13 C12 SING Y N 3 JLD C15 C16 SING Y N 4 JLD C07 O08 SING N N 5 JLD C07 C06 SING N N 6 JLD C12 C11 DOUB Y N 7 JLD C16 C10 DOUB Y N 8 JLD C11 C10 SING Y N 9 JLD C10 C05 SING N N 10 JLD C06 C05 SING N N 11 JLD C06 C09 SING N N 12 JLD C05 C04 SING N N 13 JLD C09 N02 SING N N 14 JLD C04 C03 SING N N 15 JLD N02 C03 SING N N 16 JLD N02 C01 SING N N 17 JLD C15 H151 SING N N 18 JLD C01 H013 SING N N 19 JLD C01 H011 SING N N 20 JLD C01 H012 SING N N 21 JLD C03 H031 SING N N 22 JLD C03 H032 SING N N 23 JLD C04 H042 SING N N 24 JLD C04 H041 SING N N 25 JLD C05 H051 SING N N 26 JLD C06 H061 SING N N 27 JLD C07 H072 SING N N 28 JLD C07 H071 SING N N 29 JLD O08 H081 SING N N 30 JLD C09 H092 SING N N 31 JLD C09 H091 SING N N 32 JLD C11 H111 SING N N 33 JLD C12 H121 SING N N 34 JLD C16 H161 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 JLD SMILES ACDLabs 12.01 "c2(C1CCN(C)CC1CO)ccc(cc2)F" JLD InChI InChI 1.03 "InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1" JLD InChIKey InChI 1.03 CXRHUYYZISIIMT-AAEUAGOBSA-N JLD SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2" JLD SMILES CACTVS 3.385 "CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2" JLD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F" JLD SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(C(C1)CO)c2ccc(cc2)F" # 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 JLD "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol" JLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S},4~{R})-4-(4-fluorophenyl)-1-methyl-piperidin-3-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JLD "Create component" 2018-09-11 RCSB JLD "Initial release" 2018-10-10 RCSB #