data_7VY # _chem_comp.id 7VY _chem_comp.name "(3R)-3-[(3-methoxyphenyl)methyl]piperidine" _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 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-06 _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 7VY _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 5U5K _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 7VY C1 C1 C 0 1 Y N N 22.174 -4.929 10.578 3.001 0.991 -0.130 C1 7VY 1 7VY C2 C2 C 0 1 Y N N 22.107 -3.786 11.390 2.063 1.908 0.301 C2 7VY 2 7VY C3 C3 C 0 1 Y N N 20.930 -3.022 11.403 0.851 1.473 0.806 C3 7VY 3 7VY C11 C4 C 0 1 N N N 19.339 0.941 7.642 -4.304 0.294 -0.871 C11 7VY 4 7VY C13 C5 C 0 1 N N N 19.225 0.025 10.003 -2.036 0.923 -0.292 C13 7VY 5 7VY C15 C6 C 0 1 N N N 20.010 -6.998 8.215 4.875 -0.753 -1.003 C15 7VY 6 7VY C4 C7 C 0 1 Y N N 19.819 -3.394 10.609 0.575 0.120 0.879 C4 7VY 7 7VY C5 C8 C 0 1 Y N N 19.923 -4.520 9.775 1.511 -0.801 0.449 C5 7VY 8 7VY C6 C9 C 0 1 Y N N 21.081 -5.312 9.758 2.725 -0.367 -0.063 C6 7VY 9 7VY C7 C10 C 0 1 N N N 18.586 -2.477 10.491 -0.747 -0.350 1.429 C7 7VY 10 7VY C8 C11 C 0 1 N N R 19.031 -1.412 9.435 -1.761 -0.466 0.289 C8 7VY 11 7VY C9 C12 C 0 1 N N N 18.180 -1.315 8.140 -3.068 -1.057 0.826 C9 7VY 12 7VY C10 C13 C 0 1 N N N 18.920 -0.449 7.071 -4.097 -1.113 -0.307 C10 7VY 13 7VY N12 N1 N 0 1 N N N 19.954 0.867 9.007 -3.026 0.815 -1.372 N12 7VY 14 7VY O14 O1 O 0 1 N N N 21.142 -6.445 8.906 3.647 -1.271 -0.487 O14 7VY 15 7VY H1 H1 H 0 1 N N N 23.073 -5.527 10.577 3.948 1.331 -0.524 H1 7VY 16 7VY H2 H2 H 0 1 N N N 22.952 -3.498 11.998 2.276 2.965 0.246 H2 7VY 17 7VY H3 H3 H 0 1 N N N 20.871 -2.141 12.025 0.118 2.191 1.143 H3 7VY 18 7VY H4 H4 H 0 1 N N N 20.070 1.393 6.955 -5.025 0.256 -1.688 H4 7VY 19 7VY H5 H5 H 0 1 N N N 18.444 1.578 7.698 -4.680 0.949 -0.085 H5 7VY 20 7VY H6 H6 H 0 1 N N N 19.808 -0.026 10.935 -2.423 1.575 0.491 H6 7VY 21 7VY H7 H7 H 0 1 N N N 18.241 0.472 10.209 -1.110 1.340 -0.688 H7 7VY 22 7VY H8 H8 H 0 1 N N N 20.330 -7.869 7.625 5.519 -1.578 -1.304 H8 7VY 23 7VY H9 H9 H 0 1 N N N 19.250 -7.310 8.947 4.668 -0.119 -1.865 H9 7VY 24 7VY H10 H10 H 0 1 N N N 19.583 -6.238 7.545 5.373 -0.166 -0.231 H10 7VY 25 7VY H11 H11 H 0 1 N N N 19.094 -4.781 9.134 1.295 -1.858 0.506 H11 7VY 26 7VY H12 H12 H 0 1 N N N 18.354 -2.002 11.456 -0.618 -1.324 1.901 H12 7VY 27 7VY H13 H13 H 0 1 N N N 17.709 -3.039 10.138 -1.109 0.366 2.167 H13 7VY 28 7VY H14 H14 H 0 1 N N N 20.030 -1.732 9.104 -1.361 -1.114 -0.490 H14 7VY 29 7VY H15 H15 H 0 1 N N N 17.211 -0.851 8.376 -2.885 -2.063 1.202 H15 7VY 30 7VY H16 H16 H 0 1 N N N 18.014 -2.325 7.738 -3.447 -0.430 1.633 H16 7VY 31 7VY H17 H17 H 0 1 N N N 18.250 -0.294 6.212 -5.042 -1.493 0.079 H17 7VY 32 7VY H18 H18 H 0 1 N N N 19.822 -0.985 6.741 -3.734 -1.772 -1.096 H18 7VY 33 7VY H19 H19 H 0 1 N N N 20.877 0.495 8.908 -2.675 0.247 -2.129 H19 7VY 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 7VY C10 C11 SING N N 1 7VY C10 C9 SING N N 2 7VY C11 N12 SING N N 3 7VY C9 C8 SING N N 4 7VY C15 O14 SING N N 5 7VY O14 C6 SING N N 6 7VY N12 C13 SING N N 7 7VY C8 C13 SING N N 8 7VY C8 C7 SING N N 9 7VY C6 C5 DOUB Y N 10 7VY C6 C1 SING Y N 11 7VY C5 C4 SING Y N 12 7VY C7 C4 SING N N 13 7VY C1 C2 DOUB Y N 14 7VY C4 C3 DOUB Y N 15 7VY C2 C3 SING Y N 16 7VY C1 H1 SING N N 17 7VY C2 H2 SING N N 18 7VY C3 H3 SING N N 19 7VY C11 H4 SING N N 20 7VY C11 H5 SING N N 21 7VY C13 H6 SING N N 22 7VY C13 H7 SING N N 23 7VY C15 H8 SING N N 24 7VY C15 H9 SING N N 25 7VY C15 H10 SING N N 26 7VY C5 H11 SING N N 27 7VY C7 H12 SING N N 28 7VY C7 H13 SING N N 29 7VY C8 H14 SING N N 30 7VY C9 H15 SING N N 31 7VY C9 H16 SING N N 32 7VY C10 H17 SING N N 33 7VY C10 H18 SING N N 34 7VY N12 H19 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 7VY SMILES ACDLabs 12.01 "c1ccc(cc1OC)CC2CNCCC2" 7VY InChI InChI 1.03 "InChI=1S/C13H19NO/c1-15-13-6-2-4-11(9-13)8-12-5-3-7-14-10-12/h2,4,6,9,12,14H,3,5,7-8,10H2,1H3/t12-/m1/s1" 7VY InChIKey InChI 1.03 GQKSLDMVANTJRX-GFCCVEGCSA-N 7VY SMILES_CANONICAL CACTVS 3.385 "COc1cccc(C[C@H]2CCCNC2)c1" 7VY SMILES CACTVS 3.385 "COc1cccc(C[CH]2CCCNC2)c1" 7VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C[C@H]2CCCNC2" 7VY SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)CC2CCCNC2" # 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 7VY "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-[(3-methoxyphenyl)methyl]piperidine" 7VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-[(3-methoxyphenyl)methyl]piperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7VY "Create component" 2016-12-08 RCSB 7VY "Initial release" 2017-01-11 RCSB #