data_V55 # _chem_comp.id V55 _chem_comp.name 4-hydroxy-3-methoxybenzaldehyde _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms p-vanillin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-29 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V55 _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 2VSU _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 V55 CAI CAI C 0 1 Y N N 15.515 -36.064 -15.825 -1.351 -0.175 0.002 CAI V55 1 V55 CAG CAG C 0 1 Y N N 14.245 -35.489 -15.738 -0.159 -0.910 0.000 CAG V55 2 V55 CAK CAK C 0 1 Y N N 13.199 -36.084 -16.487 1.054 -0.250 0.008 CAK V55 3 V55 CAJ CAJ C 0 1 Y N N 13.423 -37.208 -17.276 1.090 1.144 0.018 CAJ V55 4 V55 CAF CAF C 0 1 Y N N 14.684 -37.786 -17.362 -0.092 1.874 0.020 CAF V55 5 V55 OAB OAB O 0 1 N N N 17.779 -35.989 -15.052 -3.676 -0.232 -0.011 OAB V55 6 V55 CAE CAE C 0 1 Y N N 15.726 -37.209 -16.622 -1.306 1.224 0.006 CAE V55 7 V55 CAD CAD C 0 1 N N N 16.669 -35.461 -15.032 -2.645 -0.870 -0.008 CAD V55 8 V55 CAA CAA C 0 1 N N N 11.697 -34.369 -15.836 2.028 -2.378 -0.002 CAA V55 9 V55 OAH OAH O 0 1 N N N 11.904 -35.610 -16.492 2.214 -0.961 0.007 OAH V55 10 V55 OAC OAC O 0 1 N N N 12.361 -37.723 -17.946 2.284 1.790 0.026 OAC V55 11 V55 HAG HAG H 0 1 N N N 14.066 -34.621 -15.121 -0.188 -1.989 -0.007 HAG V55 12 V55 HAD HAD H 0 1 N N N 16.511 -34.565 -14.450 -2.677 -1.950 -0.011 HAD V55 13 V55 HAE HAE H 0 1 N N N 16.711 -37.650 -16.663 -2.224 1.794 0.002 HAE V55 14 V55 HAF HAF H 0 1 N N N 14.856 -38.654 -17.981 -0.059 2.953 0.027 HAF V55 15 V55 HAC HAC H 0 1 N N N 11.635 -37.843 -17.345 2.632 1.983 -0.855 HAC V55 16 V55 HAA1 1HAA H 0 0 N N N 11.643 -34.532 -14.750 2.999 -2.871 -0.002 HAA1 V55 17 V55 HAA2 2HAA H 0 0 N N N 12.532 -33.690 -16.064 1.468 -2.677 0.884 HAA2 V55 18 V55 HAA3 3HAA H 0 0 N N N 10.755 -33.922 -16.186 1.474 -2.665 -0.896 HAA3 V55 19 # # 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 V55 CAK CAG DOUB Y N 1 V55 CAK CAJ SING Y N 2 V55 CAK OAH SING N N 3 V55 CAG CAI SING Y N 4 V55 CAI CAD SING N N 5 V55 CAI CAE DOUB Y N 6 V55 CAD OAB DOUB N N 7 V55 CAF CAJ DOUB Y N 8 V55 CAF CAE SING Y N 9 V55 CAJ OAC SING N N 10 V55 CAA OAH SING N N 11 V55 CAG HAG SING N N 12 V55 CAD HAD SING N N 13 V55 CAE HAE SING N N 14 V55 CAF HAF SING N N 15 V55 OAC HAC SING N N 16 V55 CAA HAA1 SING N N 17 V55 CAA HAA2 SING N N 18 V55 CAA HAA3 SING N N 19 # # 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 V55 SMILES ACDLabs 10.04 "O=Cc1cc(OC)c(O)cc1" V55 SMILES_CANONICAL CACTVS 3.341 "COc1cc(C=O)ccc1O" V55 SMILES CACTVS 3.341 "COc1cc(C=O)ccc1O" V55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)C=O" V55 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)C=O" V55 InChI InChI 1.03 "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" V55 InChIKey InChI 1.03 MWOOGOJBHIARFG-UHFFFAOYSA-N # # 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 V55 "SYSTEMATIC NAME" ACDLabs 10.04 4-hydroxy-3-methoxybenzaldehyde V55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxy-3-methoxy-benzaldehyde # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V55 "Create component" 2008-04-29 EBI V55 "Modify aromatic_flag" 2011-06-04 RCSB V55 "Modify descriptor" 2011-06-04 RCSB V55 "Modify synonyms" 2020-03-18 PDBE V55 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V55 _pdbx_chem_comp_synonyms.name p-vanillin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##