data_1UZ # _chem_comp.id 1UZ _chem_comp.name "4-(4-oxo-4H-chromen-2-yl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 N O2" _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 247.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UZ _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 4L0S _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 1UZ CAC CAC C 0 1 N N N 7.586 38.326 12.966 -0.655 1.485 0.004 CAC 1UZ 1 1UZ CAB CAB C 0 1 N N N 7.527 38.031 14.317 -2.062 1.638 0.004 CAB 1UZ 2 1UZ OAA OAA O 0 1 N N N 8.297 38.624 15.107 -2.579 2.743 0.005 OAA 1UZ 3 1UZ CAK CAK C 0 1 Y N N 6.673 36.971 14.762 -2.878 0.408 0.002 CAK 1UZ 4 1UZ CAJ CAJ C 0 1 Y N N 6.509 36.660 16.093 -4.271 0.461 0.001 CAJ 1UZ 5 1UZ CAI CAI C 0 1 Y N N 5.647 35.606 16.481 -4.996 -0.710 -0.002 CAI 1UZ 6 1UZ CAH CAH C 0 1 Y N N 5.001 34.811 15.484 -4.346 -1.935 -0.003 CAH 1UZ 7 1UZ CAG CAG C 0 1 Y N N 5.160 35.151 14.124 -2.969 -2.001 -0.002 CAG 1UZ 8 1UZ CAF CAF C 0 1 Y N N 5.990 36.208 13.783 -2.219 -0.832 -0.000 CAF 1UZ 9 1UZ OAE OAE O 0 1 N N N 6.120 36.554 12.462 -0.870 -0.875 0.001 OAE 1UZ 10 1UZ CAD CAD C 0 1 N N N 6.812 37.635 12.039 -0.117 0.235 -0.004 CAD 1UZ 11 1UZ CAL CAL C 0 1 Y N N 6.776 37.829 10.641 1.353 0.096 -0.002 CAL 1UZ 12 1UZ CAM CAM C 0 1 Y N N 6.007 36.952 9.834 1.934 -1.176 0.004 CAM 1UZ 13 1UZ CAN CAN C 0 1 Y N N 5.975 37.124 8.458 3.304 -1.306 0.005 CAN 1UZ 14 1UZ CAO CAO C 0 1 Y N N 6.675 38.166 7.850 4.114 -0.167 0.001 CAO 1UZ 15 1UZ CAR CAR C 0 1 N N N 6.645 38.315 6.484 5.540 -0.303 0.002 CAR 1UZ 16 1UZ NAS NAS N 0 1 N N N 6.624 38.427 5.448 6.671 -0.410 0.002 NAS 1UZ 17 1UZ CAP CAP C 0 1 Y N N 7.418 39.046 8.635 3.533 1.104 -0.005 CAP 1UZ 18 1UZ CAQ CAQ C 0 1 Y N N 7.447 38.883 10.010 2.163 1.234 -0.013 CAQ 1UZ 19 1UZ H1 H1 H 0 1 N N N 8.247 39.109 12.624 -0.013 2.353 0.005 H1 1UZ 20 1UZ H2 H2 H 0 1 N N N 7.041 37.223 16.845 -4.778 1.415 0.002 H2 1UZ 21 1UZ H3 H3 H 0 1 N N N 5.478 35.403 17.528 -6.076 -0.674 -0.003 H3 1UZ 22 1UZ H4 H4 H 0 1 N N N 4.399 33.961 15.768 -4.925 -2.847 -0.004 H4 1UZ 23 1UZ H5 H5 H 0 1 N N N 4.641 34.594 13.357 -2.474 -2.961 -0.003 H5 1UZ 24 1UZ H6 H6 H 0 1 N N N 5.446 36.150 10.291 1.308 -2.056 0.008 H6 1UZ 25 1UZ H7 H7 H 0 1 N N N 5.400 36.442 7.849 3.753 -2.288 0.010 H7 1UZ 26 1UZ H8 H8 H 0 1 N N N 7.969 39.852 8.173 4.160 1.984 -0.009 H8 1UZ 27 1UZ H9 H9 H 0 1 N N N 8.002 39.588 10.611 1.714 2.217 -0.017 H9 1UZ 28 # 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 1UZ NAS CAR TRIP N N 1 1UZ CAR CAO SING N N 2 1UZ CAO CAN DOUB Y N 3 1UZ CAO CAP SING Y N 4 1UZ CAN CAM SING Y N 5 1UZ CAP CAQ DOUB Y N 6 1UZ CAM CAL DOUB Y N 7 1UZ CAQ CAL SING Y N 8 1UZ CAL CAD SING N N 9 1UZ CAD OAE SING N N 10 1UZ CAD CAC DOUB N N 11 1UZ OAE CAF SING N N 12 1UZ CAC CAB SING N N 13 1UZ CAF CAG DOUB Y N 14 1UZ CAF CAK SING Y N 15 1UZ CAG CAH SING Y N 16 1UZ CAB CAK SING N N 17 1UZ CAB OAA DOUB N N 18 1UZ CAK CAJ DOUB Y N 19 1UZ CAH CAI DOUB Y N 20 1UZ CAJ CAI SING Y N 21 1UZ CAC H1 SING N N 22 1UZ CAJ H2 SING N N 23 1UZ CAI H3 SING N N 24 1UZ CAH H4 SING N N 25 1UZ CAG H5 SING N N 26 1UZ CAM H6 SING N N 27 1UZ CAN H7 SING N N 28 1UZ CAP H8 SING N N 29 1UZ CAQ H9 SING N N 30 # 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 1UZ SMILES ACDLabs 12.01 "N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" 1UZ InChI InChI 1.03 "InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H" 1UZ InChIKey InChI 1.03 VDQXIGZGRYCKAE-UHFFFAOYSA-N 1UZ SMILES_CANONICAL CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N" 1UZ SMILES CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N" 1UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N" 1UZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#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 1UZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-oxo-4H-chromen-2-yl)benzonitrile" 1UZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-oxidanylidenechromen-2-yl)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1UZ "Create component" 2013-06-13 RCSB 1UZ "Initial release" 2013-10-30 RCSB #