data_1V0 # _chem_comp.id 1V0 _chem_comp.name "2-(4-nitrophenyl)-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-13 _chem_comp.pdbx_modified_date 2013-10-25 _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 267.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V0 _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 4L0T _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 1V0 CAC CAC C 0 1 N N N 7.607 38.266 13.028 -1.106 1.498 0.004 CAC 1V0 1 1V0 CAE CAE C 0 1 N N N 7.553 37.968 14.394 -2.514 1.637 0.004 CAE 1V0 2 1V0 OAL OAL O 0 1 N N N 8.348 38.542 15.150 -3.043 2.736 0.005 OAL 1V0 3 1V0 CAF CAF C 0 1 Y N N 6.692 36.924 14.826 -3.318 0.398 0.002 CAF 1V0 4 1V0 CAQ CAQ C 0 1 Y N N 6.555 36.591 16.160 -4.711 0.438 0.001 CAQ 1V0 5 1V0 CAS CAS C 0 1 Y N N 5.700 35.545 16.512 -5.425 -0.741 -0.001 CAS 1V0 6 1V0 CAT CAT C 0 1 Y N N 4.980 34.777 15.566 -4.763 -1.959 -0.002 CAT 1V0 7 1V0 CAR CAR C 0 1 Y N N 5.100 35.126 14.218 -3.385 -2.012 -0.001 CAR 1V0 8 1V0 CAG CAG C 0 1 Y N N 5.950 36.185 13.874 -2.647 -0.835 0.000 CAG 1V0 9 1V0 OAD OAD O 0 1 N N N 6.039 36.517 12.565 -1.298 -0.864 0.001 OAD 1V0 10 1V0 CAA CAA C 0 1 N N N 6.805 37.549 12.135 -0.556 0.254 -0.003 CAA 1V0 11 1V0 CAI CAI C 0 1 Y N N 6.748 37.759 10.728 0.916 0.130 -0.003 CAI 1V0 12 1V0 CAO CAO C 0 1 Y N N 7.450 38.791 10.078 1.513 -1.133 0.001 CAO 1V0 13 1V0 CAM CAM C 0 1 Y N N 7.333 38.976 8.706 2.888 -1.242 0.001 CAM 1V0 14 1V0 CAH CAH C 0 1 Y N N 6.540 38.107 7.963 3.675 -0.104 -0.003 CAH 1V0 15 1V0 NAB NAB N 1 1 N N N 6.443 38.230 6.645 5.150 -0.229 0.002 NAB 1V0 16 1V0 OAK OAK O -1 1 N N N 7.560 38.471 5.897 5.846 0.770 0.003 OAK 1V0 17 1V0 OAJ OAJ O 0 1 N N N 5.299 38.027 6.085 5.668 -1.332 0.006 OAJ 1V0 18 1V0 CAN CAN C 0 1 Y N N 5.858 37.064 8.596 3.090 1.150 -0.008 CAN 1V0 19 1V0 CAP CAP C 0 1 Y N N 5.958 36.892 9.963 1.717 1.274 -0.013 CAP 1V0 20 1V0 H1 H1 H 0 1 N N N 8.263 39.044 12.666 -0.473 2.373 0.005 H1 1V0 21 1V0 H2 H2 H 0 1 N N N 7.101 37.132 16.919 -5.227 1.386 0.003 H2 1V0 22 1V0 H3 H3 H 0 1 N N N 5.582 35.310 17.559 -6.504 -0.716 -0.001 H3 1V0 23 1V0 H4 H4 H 0 1 N N N 4.359 33.949 15.875 -5.332 -2.877 -0.004 H4 1V0 24 1V0 H5 H5 H 0 1 N N N 4.550 34.591 13.458 -2.880 -2.966 -0.002 H5 1V0 25 1V0 H6 H6 H 0 1 N N N 8.087 39.447 10.652 0.899 -2.022 0.005 H6 1V0 26 1V0 H7 H7 H 0 1 N N N 7.853 39.788 8.220 3.351 -2.218 0.005 H7 1V0 27 1V0 H8 H8 H 0 1 N N N 5.249 36.389 8.013 3.711 2.034 -0.011 H8 1V0 28 1V0 H9 H9 H 0 1 N N N 5.425 36.085 10.444 1.261 2.253 -0.016 H9 1V0 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 1V0 OAK NAB SING N N 1 1V0 OAJ NAB DOUB N N 2 1V0 NAB CAH SING N N 3 1V0 CAH CAN DOUB Y N 4 1V0 CAH CAM SING Y N 5 1V0 CAN CAP SING Y N 6 1V0 CAM CAO DOUB Y N 7 1V0 CAP CAI DOUB Y N 8 1V0 CAO CAI SING Y N 9 1V0 CAI CAA SING N N 10 1V0 CAA OAD SING N N 11 1V0 CAA CAC DOUB N N 12 1V0 OAD CAG SING N N 13 1V0 CAC CAE SING N N 14 1V0 CAG CAR DOUB Y N 15 1V0 CAG CAF SING Y N 16 1V0 CAR CAT SING Y N 17 1V0 CAE CAF SING N N 18 1V0 CAE OAL DOUB N N 19 1V0 CAF CAQ DOUB Y N 20 1V0 CAT CAS DOUB Y N 21 1V0 CAQ CAS SING Y N 22 1V0 CAC H1 SING N N 23 1V0 CAQ H2 SING N N 24 1V0 CAS H3 SING N N 25 1V0 CAT H4 SING N N 26 1V0 CAR H5 SING N N 27 1V0 CAO H6 SING N N 28 1V0 CAM H7 SING N N 29 1V0 CAN H8 SING N N 30 1V0 CAP H9 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 1V0 SMILES ACDLabs 12.01 "[O-][N+](=O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" 1V0 InChI InChI 1.03 "InChI=1S/C15H9NO4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H" 1V0 InChIKey InChI 1.03 CKSVYVHLZNMXLX-UHFFFAOYSA-N 1V0 SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1V0 SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1V0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=O)[O-]" 1V0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=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 1V0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-nitrophenyl)-4H-chromen-4-one" 1V0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-nitrophenyl)chromen-4-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 1V0 "Create component" 2013-06-13 RCSB 1V0 "Initial release" 2013-10-30 RCSB #