data_4JQ # _chem_comp.id 4JQ _chem_comp.name 6-amino-2H-chromen-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-08-07 _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 161.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JQ _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 4YRQ _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 4JQ C1 C1 C 0 1 Y N N 66.489 8.542 18.614 2.149 1.249 0.001 C1 4JQ 1 4JQ C2 C2 C 0 1 Y N N 65.343 8.012 18.050 0.825 1.630 0.001 C2 4JQ 2 4JQ C3 C3 C 0 1 Y N N 64.197 7.921 18.815 -0.177 0.667 0.001 C3 4JQ 3 4JQ C4 C4 C 0 1 N N N 61.850 7.361 18.857 -2.460 0.113 -0.001 C4 4JQ 4 4JQ C5 C5 C 0 1 N N N 61.807 7.848 20.215 -2.183 -1.271 -0.001 C5 4JQ 5 4JQ C6 C6 C 0 1 N N N 62.908 8.301 20.831 -0.896 -1.701 0.001 C6 4JQ 6 4JQ C7 C7 C 0 1 Y N N 64.166 8.353 20.145 0.171 -0.695 0.001 C7 4JQ 7 4JQ C8 C8 C 0 1 Y N N 65.340 8.862 20.708 1.517 -1.074 0.002 C8 4JQ 8 4JQ O1 O1 O 0 1 N N N 60.932 6.876 18.243 -3.619 0.486 -0.002 O1 4JQ 9 4JQ O O2 O 0 1 N N N 63.063 7.425 18.202 -1.479 1.028 -0.000 O 4JQ 10 4JQ C C9 C 0 1 Y N N 66.505 8.972 19.947 2.499 -0.100 0.002 C 4JQ 11 4JQ N N1 N 0 1 N N N 67.634 9.506 20.486 3.847 -0.471 -0.004 N 4JQ 12 4JQ H1 H1 H 0 1 N N N 67.385 8.626 18.018 2.922 2.002 -0.003 H1 4JQ 13 4JQ H2 H2 H 0 1 N N N 65.344 7.674 17.024 0.565 2.678 0.001 H2 4JQ 14 4JQ H3 H3 H 0 1 N N N 60.867 7.847 20.747 -2.993 -1.986 -0.002 H3 4JQ 15 4JQ H4 H4 H 0 1 N N N 62.847 8.631 21.857 -0.663 -2.756 0.001 H4 4JQ 16 4JQ H5 H5 H 0 1 N N N 65.346 9.173 21.742 1.787 -2.119 0.002 H5 4JQ 17 4JQ H6 H6 H 0 1 N N N 67.463 9.755 21.439 4.537 0.211 -0.007 H6 4JQ 18 4JQ H7 H7 H 0 1 N N N 68.373 8.834 20.444 4.093 -1.409 -0.003 H7 4JQ 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 4JQ C2 C1 DOUB Y N 1 4JQ C2 C3 SING Y N 2 4JQ O C3 SING N N 3 4JQ O C4 SING N N 4 4JQ O1 C4 DOUB N N 5 4JQ C1 C SING Y N 6 4JQ C3 C7 DOUB Y N 7 4JQ C4 C5 SING N N 8 4JQ C N SING N N 9 4JQ C C8 DOUB Y N 10 4JQ C7 C8 SING Y N 11 4JQ C7 C6 SING N N 12 4JQ C5 C6 DOUB N N 13 4JQ C1 H1 SING N N 14 4JQ C2 H2 SING N N 15 4JQ C5 H3 SING N N 16 4JQ C6 H4 SING N N 17 4JQ C8 H5 SING N N 18 4JQ N H6 SING N N 19 4JQ N H7 SING N N 20 # 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 4JQ SMILES ACDLabs 12.01 "c1c(cc2c(c1)OC(C=C2)=O)N" 4JQ InChI InChI 1.03 "InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2" 4JQ InChIKey InChI 1.03 ZOJAINJCZSVZGW-UHFFFAOYSA-N 4JQ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2OC(=O)C=Cc2c1" 4JQ SMILES CACTVS 3.385 "Nc1ccc2OC(=O)C=Cc2c1" 4JQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1N)C=CC(=O)O2" 4JQ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1N)C=CC(=O)O2" # 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 4JQ "SYSTEMATIC NAME" ACDLabs 12.01 6-amino-2H-chromen-2-one 4JQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-azanylchromen-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 4JQ "Create component" 2015-03-23 RCSB 4JQ "Initial release" 2015-08-12 RCSB #