data_9CG # _chem_comp.id 9CG _chem_comp.name "1H,3H-naphtho[1,8-cd]pyran-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-19 _chem_comp.pdbx_modified_date 2017-04-21 _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 184.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CG _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 5VIR _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 9CG C10 C1 C 0 1 Y N N -3.045 3.835 26.591 1.439 2.179 -0.017 C10 9CG 1 9CG C11 C2 C 0 1 Y N N -2.478 2.736 27.152 0.220 2.789 -0.042 C11 9CG 2 9CG C02 C3 C 0 1 N N N -1.505 0.724 24.148 -2.143 -0.163 -0.037 C02 9CG 3 9CG C04 C4 C 0 1 N N N -2.091 1.961 22.100 -0.868 -2.183 0.140 C04 9CG 4 9CG C05 C5 C 0 1 Y N N -2.656 3.062 22.960 0.410 -1.391 0.071 C05 9CG 5 9CG C06 C6 C 0 1 Y N N -3.223 4.159 22.403 1.626 -2.004 0.056 C06 9CG 6 9CG C07 C7 C 0 1 Y N N -3.743 5.177 23.214 2.801 -1.253 0.014 C07 9CG 7 9CG C08 C8 C 0 1 Y N N -3.697 5.084 24.565 2.778 0.109 0.007 C08 9CG 8 9CG C09 C9 C 0 1 Y N N -3.119 3.966 25.181 1.542 0.778 0.003 C09 9CG 9 9CG C12 C10 C 0 1 Y N N -1.965 1.708 26.337 -0.971 2.066 -0.047 C12 9CG 10 9CG C13 C11 C 0 1 Y N N -2.016 1.823 24.985 -0.937 0.688 -0.019 C13 9CG 11 9CG C14 C12 C 0 1 Y N N -2.592 2.948 24.369 0.359 0.008 0.019 C14 9CG 12 9CG O01 O1 O 0 1 N N N -1.347 -0.386 24.574 -3.232 0.256 0.302 O01 9CG 13 9CG O03 O2 O 0 1 N N N -1.318 0.984 22.832 -1.960 -1.445 -0.458 O03 9CG 14 9CG H1 H1 H 0 1 N N N -3.443 4.615 27.223 2.336 2.780 -0.018 H1 9CG 15 9CG H2 H2 H 0 1 N N N -2.420 2.650 28.227 0.176 3.868 -0.057 H2 9CG 16 9CG H3 H3 H 0 1 N N N -1.441 2.416 21.338 -0.742 -3.128 -0.389 H3 9CG 17 9CG H4 H4 H 0 1 N N N -2.927 1.443 21.608 -1.100 -2.385 1.185 H4 9CG 18 9CG H5 H5 H 0 1 N N N -3.275 4.250 21.328 1.681 -3.082 0.079 H5 9CG 19 9CG H6 H6 H 0 1 N N N -4.187 6.048 22.755 3.752 -1.765 -0.001 H6 9CG 20 9CG H7 H7 H 0 1 N N N -4.109 5.877 25.171 3.701 0.670 -0.020 H7 9CG 21 9CG H8 H8 H 0 1 N N N -1.531 0.828 26.788 -1.918 2.584 -0.071 H8 9CG 22 # 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 9CG C04 O03 SING N N 1 9CG C04 C05 SING N N 2 9CG C06 C05 DOUB Y N 3 9CG C06 C07 SING Y N 4 9CG O03 C02 SING N N 5 9CG C05 C14 SING Y N 6 9CG C07 C08 DOUB Y N 7 9CG C02 O01 DOUB N N 8 9CG C02 C13 SING N N 9 9CG C14 C13 DOUB Y N 10 9CG C14 C09 SING Y N 11 9CG C08 C09 SING Y N 12 9CG C13 C12 SING Y N 13 9CG C09 C10 DOUB Y N 14 9CG C12 C11 DOUB Y N 15 9CG C10 C11 SING Y N 16 9CG C10 H1 SING N N 17 9CG C11 H2 SING N N 18 9CG C04 H3 SING N N 19 9CG C04 H4 SING N N 20 9CG C06 H5 SING N N 21 9CG C07 H6 SING N N 22 9CG C08 H7 SING N N 23 9CG C12 H8 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 9CG SMILES ACDLabs 12.01 "c1ccc3C(=O)OCc2c3c1ccc2" 9CG InChI InChI 1.03 "InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2" 9CG InChIKey InChI 1.03 UKOVZLWSUZKTRL-UHFFFAOYSA-N 9CG SMILES_CANONICAL CACTVS 3.385 O=C1OCc2cccc3cccc1c23 9CG SMILES CACTVS 3.385 O=C1OCc2cccc3cccc1c23 9CG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cccc3c2c(c1)COC3=O" 9CG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cccc3c2c(c1)COC3=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 9CG "SYSTEMATIC NAME" ACDLabs 12.01 "1H,3H-naphtho[1,8-cd]pyran-1-one" 9CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9CG "Create component" 2017-04-19 RCSB 9CG "Initial release" 2017-04-26 RCSB #