data_7WO # _chem_comp.id 7WO _chem_comp.name 2-hydroxynaphthalene-1-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 172.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WO _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 5U16 _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 7WO C7 C1 C 0 1 Y N N -52.196 26.753 -43.734 -3.327 0.240 0.012 C7 7WO 1 7WO C C2 C 0 1 N N N -55.609 28.535 -47.186 1.625 1.667 -0.037 C 7WO 2 7WO C1 C3 C 0 1 Y N N -54.494 29.088 -46.438 0.904 0.396 -0.023 C1 7WO 3 7WO C10 C4 C 0 1 Y N N -53.712 28.268 -45.540 -0.560 0.365 -0.007 C10 7WO 4 7WO C9 C5 C 0 1 Y N N -53.899 26.870 -45.399 -1.314 1.542 -0.005 C9 7WO 5 7WO C8 C6 C 0 1 Y N N -53.155 26.143 -44.513 -2.677 1.471 0.004 C8 7WO 6 7WO C6 C7 C 0 1 Y N N -51.960 28.091 -43.846 -2.622 -0.926 0.015 C6 7WO 7 7WO C5 C8 C 0 1 Y N N -52.697 28.888 -44.756 -1.218 -0.888 0.006 C5 7WO 8 7WO C4 C9 C 0 1 Y N N -52.453 30.274 -44.906 -0.457 -2.073 0.003 C4 7WO 9 7WO C3 C10 C 0 1 Y N N -53.177 31.030 -45.778 0.900 -2.029 -0.012 C3 7WO 10 7WO C2 C11 C 0 1 Y N N -54.190 30.452 -46.543 1.597 -0.820 -0.025 C2 7WO 11 7WO O1 O1 O 0 1 N N N -54.835 31.269 -47.416 2.952 -0.824 -0.040 O1 7WO 12 7WO H1 H1 H 0 1 N N N -51.626 26.166 -43.029 -4.407 0.209 0.019 H1 7WO 13 7WO H2 H2 H 0 1 N N N -55.946 27.529 -46.985 1.080 2.595 -0.120 H2 7WO 14 7WO H5 H5 H 0 1 N N N -54.643 26.371 -46.002 -0.821 2.503 -0.015 H5 7WO 15 7WO H6 H6 H 0 1 N N N -53.320 25.080 -44.422 -3.258 2.381 0.006 H6 7WO 16 7WO H7 H7 H 0 1 N N N -51.200 28.550 -43.232 -3.139 -1.873 0.026 H7 7WO 17 7WO H8 H8 H 0 1 N N N -51.677 30.742 -44.318 -0.959 -3.029 0.013 H8 7WO 18 7WO H9 H9 H 0 1 N N N -52.965 32.084 -45.878 1.456 -2.956 -0.014 H9 7WO 19 7WO H10 H10 H 0 1 N N N -55.491 30.772 -47.890 3.355 -0.820 0.839 H10 7WO 20 7WO O2 O2 O 0 1 N Y N -56.207 29.251 -48.102 2.836 1.679 0.044 O2 7WO 21 # 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 7WO O1 C2 SING N N 1 7WO C C1 SING N N 2 7WO C2 C1 DOUB Y N 3 7WO C2 C3 SING Y N 4 7WO C1 C10 SING Y N 5 7WO C3 C4 DOUB Y N 6 7WO C10 C9 DOUB Y N 7 7WO C10 C5 SING Y N 8 7WO C9 C8 SING Y N 9 7WO C4 C5 SING Y N 10 7WO C5 C6 DOUB Y N 11 7WO C8 C7 DOUB Y N 12 7WO C6 C7 SING Y N 13 7WO C7 H1 SING N N 14 7WO C H2 SING N N 15 7WO C9 H5 SING N N 16 7WO C8 H6 SING N N 17 7WO C6 H7 SING N N 18 7WO C4 H8 SING N N 19 7WO C3 H9 SING N N 20 7WO O1 H10 SING N N 21 7WO C O2 DOUB N N 22 # 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 7WO SMILES ACDLabs 12.01 "c2ccc1c(C=O)c(ccc1c2)O" 7WO InChI InChI 1.03 "InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H" 7WO InChIKey InChI 1.03 NTCCNERMXRIPTR-UHFFFAOYSA-N 7WO SMILES_CANONICAL CACTVS 3.385 Oc1ccc2ccccc2c1C=O 7WO SMILES CACTVS 3.385 Oc1ccc2ccccc2c1C=O 7WO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2C=O)O" 7WO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2C=O)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 7WO "SYSTEMATIC NAME" ACDLabs 12.01 2-hydroxynaphthalene-1-carbaldehyde 7WO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-oxidanylnaphthalene-1-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WO "Create component" 2016-12-09 RCSB 7WO "Initial release" 2017-02-15 RCSB #