data_CZ0 # _chem_comp.id CZ0 _chem_comp.name "8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _chem_comp.pdbx_modified_date 2011-10-28 _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 271.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ0 _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 3PWD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CZ0 C1 C1 C 0 1 Y N N 23.369 9.464 16.222 -2.795 2.186 0.011 C1 CZ0 1 CZ0 N1 N1 N 1 1 N N N 25.195 6.309 16.389 -2.764 -1.580 0.007 N1 CZ0 2 CZ0 C2 C2 C 0 1 Y N N 24.145 8.366 15.893 -3.203 0.849 0.010 C2 CZ0 3 CZ0 O2 O2 O -1 1 N N N 25.487 5.377 17.123 -2.957 -2.158 -1.048 O2 CZ0 4 CZ0 C3 C3 C 0 1 Y N N 24.399 7.377 16.821 -2.299 -0.175 0.007 C3 CZ0 5 CZ0 O3 O3 O 0 1 N N N 25.600 6.322 15.241 -2.953 -2.159 1.062 O3 CZ0 6 CZ0 C4 C4 C 0 1 Y N N 22.838 9.569 17.497 -1.480 2.529 0.009 C4 CZ0 7 CZ0 C5 C5 C 0 1 Y N N 23.083 8.579 18.434 -0.501 1.518 0.006 C5 CZ0 8 CZ0 C6 C6 C 0 1 Y N N 23.869 7.473 18.111 -0.925 0.116 0.005 C6 CZ0 9 CZ0 C7 C7 C 0 1 Y N N 24.099 6.488 19.080 0.043 -0.898 0.002 C7 CZ0 10 CZ0 C8 C8 C 0 1 Y N N 22.531 8.702 19.705 0.865 1.817 0.003 C8 CZ0 11 CZ0 C9 C9 C 0 1 Y N N 22.764 7.722 20.662 1.789 0.778 -0.001 C9 CZ0 12 CZ0 C10 C10 C 0 1 Y N N 23.544 6.612 20.360 1.371 -0.574 0.000 C10 CZ0 13 CZ0 O11 O11 O 0 1 N N N 23.761 5.651 21.330 2.300 -1.560 -0.002 O11 CZ0 14 CZ0 C12 C12 C 0 1 N N N 23.229 5.763 22.594 3.614 -1.289 -0.004 C12 CZ0 15 CZ0 C13 C13 C 0 1 N N N 22.435 6.857 22.954 4.099 0.037 -0.002 C13 CZ0 16 CZ0 C14 C14 C 0 1 N N N 22.184 7.853 22.022 3.227 1.076 -0.004 C14 CZ0 17 CZ0 O15 O15 O 0 1 N N N 24.658 8.247 14.644 -4.531 0.561 0.013 O15 CZ0 18 CZ0 O16 O16 O 0 1 N N N 23.455 4.861 23.431 4.409 -2.211 -0.006 O16 CZ0 19 CZ0 C17 C17 C 0 1 N N N 21.345 9.052 22.364 3.722 2.499 -0.004 C17 CZ0 20 CZ0 H1 H1 H 0 1 N N N 23.179 10.234 15.489 -3.543 2.965 0.009 H1 CZ0 21 CZ0 H4 H4 H 0 1 N N N 22.232 10.424 17.761 -1.189 3.569 0.009 H4 CZ0 22 CZ0 H7 H7 H 0 1 N N N 24.707 5.629 18.839 -0.260 -1.934 0.002 H7 CZ0 23 CZ0 H8 H8 H 0 1 N N N 21.921 9.560 19.948 1.199 2.844 0.003 H8 CZ0 24 CZ0 H13 H13 H 0 1 N N N 22.021 6.925 23.949 5.163 0.224 -0.003 H13 CZ0 25 CZ0 HO15 HO15 H 0 0 N N N 25.161 7.443 14.583 -4.917 0.479 -0.869 HO15 CZ0 26 CZ0 H17 H17 H 0 1 N N N 21.005 8.977 23.407 3.843 2.841 1.024 H17 CZ0 27 CZ0 H17A H17A H 0 0 N N N 21.944 9.966 22.239 4.681 2.551 -0.520 H17A CZ0 28 CZ0 H17B H17B H 0 0 N N N 20.472 9.091 21.696 2.999 3.135 -0.515 H17B CZ0 29 # 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 CZ0 C1 C2 DOUB Y N 1 CZ0 C1 C4 SING Y N 2 CZ0 N1 O2 SING N N 3 CZ0 N1 C3 SING N N 4 CZ0 N1 O3 DOUB N N 5 CZ0 C2 C3 SING Y N 6 CZ0 C2 O15 SING N N 7 CZ0 C3 C6 DOUB Y N 8 CZ0 C4 C5 DOUB Y N 9 CZ0 C5 C6 SING Y N 10 CZ0 C5 C8 SING Y N 11 CZ0 C6 C7 SING Y N 12 CZ0 C7 C10 DOUB Y N 13 CZ0 C8 C9 DOUB Y N 14 CZ0 C9 C10 SING Y N 15 CZ0 C9 C14 SING N N 16 CZ0 C10 O11 SING N N 17 CZ0 O11 C12 SING N N 18 CZ0 C12 C13 SING N N 19 CZ0 C12 O16 DOUB N N 20 CZ0 C13 C14 DOUB N N 21 CZ0 C14 C17 SING N N 22 CZ0 C1 H1 SING N N 23 CZ0 C4 H4 SING N N 24 CZ0 C7 H7 SING N N 25 CZ0 C8 H8 SING N N 26 CZ0 C13 H13 SING N N 27 CZ0 O15 HO15 SING N N 28 CZ0 C17 H17 SING N N 29 CZ0 C17 H17A SING N N 30 CZ0 C17 H17B SING N N 31 # 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 CZ0 SMILES ACDLabs 12.01 "[O-][N+](=O)c3c2cc1OC(=O)C=C(c1cc2ccc3O)C" CZ0 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-])=O)cc12" CZ0 SMILES CACTVS 3.370 "CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-])=O)cc12" CZ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)Oc2c1cc3ccc(c(c3c2)[N+](=O)[O-])O" CZ0 SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)Oc2c1cc3ccc(c(c3c2)[N+](=O)[O-])O" CZ0 InChI InChI 1.03 "InChI=1S/C14H9NO5/c1-7-4-13(17)20-12-6-10-8(5-9(7)12)2-3-11(16)14(10)15(18)19/h2-6,16H,1H3" CZ0 InChIKey InChI 1.03 LDFBABFNEAVJKG-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 CZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one" CZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-hydroxy-4-methyl-9-nitro-benzo[g]chromen-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 CZ0 "Create component" 2010-11-09 PDBJ CZ0 "Other modification" 2010-12-16 PDBJ CZ0 "Modify aromatic_flag" 2011-06-04 RCSB CZ0 "Modify descriptor" 2011-06-04 RCSB #