data_VOH # _chem_comp.id VOH _chem_comp.name "Veratryl alcohol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-27 _chem_comp.pdbx_modified_date 2018-12-07 _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 168.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VOH _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 6EL4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VOH CAB C1 C 0 1 N N N 9.818 6.067 8.014 0.472 3.159 0.000 CAB VOH 1 VOH OAI O1 O 0 1 N N N 9.456 5.699 9.335 1.240 1.955 -0.057 OAI VOH 2 VOH CAL C2 C 0 1 Y N N 10.307 4.775 9.848 0.559 0.783 0.051 CAL VOH 3 VOH CAF C3 C 0 1 Y N N 10.301 3.448 9.448 -0.818 0.792 0.202 CAF VOH 4 VOH CAJ C4 C 0 1 Y N N 11.214 2.585 10.044 -1.510 -0.401 0.311 CAJ VOH 5 VOH CAG C5 C 0 1 N N N 11.262 1.299 9.711 -3.007 -0.390 0.476 CAG VOH 6 VOH OAC O2 O 0 1 N N N 12.551 1.006 9.118 -3.628 -0.423 -0.811 OAC VOH 7 VOH CAD C6 C 0 1 Y N N 12.097 3.022 11.025 -0.830 -1.604 0.269 CAD VOH 8 VOH CAE C7 C 0 1 Y N N 12.101 4.340 11.414 0.545 -1.619 0.118 CAE VOH 9 VOH CAK C8 C 0 1 Y N N 11.195 5.213 10.825 1.243 -0.428 0.003 CAK VOH 10 VOH OAH O3 O 0 1 N N N 11.127 6.526 11.143 2.594 -0.442 -0.151 OAH VOH 11 VOH CAA C9 C 0 1 N N N 12.411 7.149 11.103 3.229 -1.722 -0.191 CAA VOH 12 VOH H1 H1 H 0 1 N N N 9.107 6.815 7.633 1.136 4.018 -0.097 H1 VOH 13 VOH H2 H2 H 0 1 N N N 10.832 6.493 8.017 -0.253 3.166 -0.813 H2 VOH 14 VOH H3 H3 H 0 1 N N N 9.796 5.178 7.367 -0.051 3.211 0.955 H3 VOH 15 VOH H4 H4 H 0 1 N N N 9.609 3.095 8.697 -1.352 1.730 0.236 H4 VOH 16 VOH H5 H5 H 0 1 N N N 10.465 1.077 8.986 -3.316 -1.262 1.051 H5 VOH 17 VOH H6 H6 H 0 1 N N N 11.122 0.681 10.610 -3.308 0.517 1.001 H6 VOH 18 VOH H7 H7 H 0 1 N N N 12.589 0.087 8.879 -4.595 -0.417 -0.781 H7 VOH 19 VOH H8 H8 H 0 1 N N N 12.782 2.324 11.483 -1.373 -2.533 0.354 H8 VOH 20 VOH H9 H9 H 0 1 N N N 12.795 4.690 12.163 1.074 -2.560 0.086 H9 VOH 21 VOH H10 H10 H 0 1 N N N 12.312 8.212 11.367 2.833 -2.298 -1.027 H10 VOH 22 VOH H11 H11 H 0 1 N N N 13.081 6.654 11.821 4.304 -1.590 -0.317 H11 VOH 23 VOH H12 H12 H 0 1 N N N 12.830 7.060 10.090 3.035 -2.253 0.741 H12 VOH 24 # 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 VOH CAB OAI SING N N 1 VOH OAC CAG SING N N 2 VOH OAI CAL SING N N 3 VOH CAF CAL DOUB Y N 4 VOH CAF CAJ SING Y N 5 VOH CAG CAJ SING N N 6 VOH CAL CAK SING Y N 7 VOH CAJ CAD DOUB Y N 8 VOH CAK OAH SING N N 9 VOH CAK CAE DOUB Y N 10 VOH CAD CAE SING Y N 11 VOH CAA OAH SING N N 12 VOH CAB H1 SING N N 13 VOH CAB H2 SING N N 14 VOH CAB H3 SING N N 15 VOH CAF H4 SING N N 16 VOH CAG H5 SING N N 17 VOH CAG H6 SING N N 18 VOH OAC H7 SING N N 19 VOH CAD H8 SING N N 20 VOH CAE H9 SING N N 21 VOH CAA H10 SING N N 22 VOH CAA H11 SING N N 23 VOH CAA H12 SING N N 24 # 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 VOH InChI InChI 1.03 "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3" VOH InChIKey InChI 1.03 OEGPRYNGFWGMMV-UHFFFAOYSA-N VOH SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CO)cc1OC" VOH SMILES CACTVS 3.385 "COc1ccc(CO)cc1OC" VOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)CO" VOH SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)CO" # 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 VOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3,4-dimethoxyphenyl)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 VOH "Create component" 2017-09-27 EBI VOH "Initial release" 2018-12-12 RCSB #