data_1VG # _chem_comp.id 1VG _chem_comp.name "2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _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 290.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VG _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 4L34 _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 1VG CAC CAC C 0 1 N N N 7.631 38.208 12.763 -1.750 1.509 0.006 CAC 1VG 1 1VG CAB CAB C 0 1 N N N 7.528 37.931 14.115 -3.160 1.620 0.006 CAB 1VG 2 1VG OAA OAA O 0 1 N N N 8.307 38.499 14.915 -3.710 2.709 0.008 OAA 1VG 3 1VG CAK CAK C 0 1 Y N N 6.666 36.897 14.520 -3.940 0.366 0.002 CAK 1VG 4 1VG CAJ CAJ C 0 1 Y N N 6.477 36.616 15.855 -5.333 0.379 0.001 CAJ 1VG 5 1VG CAI CAI C 0 1 Y N N 5.621 35.567 16.223 -6.024 -0.813 -0.003 CAI 1VG 6 1VG CAH CAH C 0 1 Y N N 4.946 34.812 15.247 -5.339 -2.019 -0.005 CAH 1VG 7 1VG CAG CAG C 0 1 Y N N 5.099 35.115 13.892 -3.960 -2.045 -0.004 CAG 1VG 8 1VG CAF CAF C 0 1 Y N N 5.962 36.160 13.561 -3.245 -0.854 -0.000 CAF 1VG 9 1VG OAE OAE O 0 1 N N N 6.121 36.481 12.246 -1.895 -0.857 0.000 OAE 1VG 10 1VG CAD CAD C 0 1 N N N 6.801 37.576 11.851 -1.175 0.276 -0.002 CAD 1VG 11 1VG CAL CAL C 0 1 Y N N 6.851 37.725 10.462 0.298 0.180 -0.002 CAL 1VG 12 1VG CAQ CAQ C 0 1 Y N N 7.700 38.640 9.852 0.917 -1.074 0.002 CAQ 1VG 13 1VG CAP CAP C 0 1 Y N N 7.768 38.710 8.465 2.290 -1.162 0.002 CAP 1VG 14 1VG CAM CAM C 0 1 Y N N 6.066 36.875 9.656 1.074 1.342 -0.010 CAM 1VG 15 1VG CAN CAN C 0 1 Y N N 6.132 36.955 8.266 2.447 1.252 -0.009 CAN 1VG 16 1VG CAO CAO C 0 1 Y N N 6.959 37.904 7.674 3.065 -0.001 0.000 CAO 1VG 17 1VG CAR CAR C 0 1 Y N N 7.102 37.890 6.367 4.541 -0.097 0.001 CAR 1VG 18 1VG NAV NAV N 0 1 Y N N 8.300 37.587 5.837 5.280 -1.232 0.010 NAV 1VG 19 1VG NAU NAU N 0 1 Y N N 8.175 37.564 4.733 6.520 -0.875 0.007 NAU 1VG 20 1VG NAT NAT N 0 1 Y N N 6.847 37.792 4.429 6.588 0.410 -0.002 NAT 1VG 21 1VG NAS NAS N 0 1 Y N N 6.214 37.969 5.404 5.399 0.906 -0.012 NAS 1VG 22 1VG H1 H1 H 0 1 N N N 8.364 38.922 12.416 -1.134 2.396 0.009 H1 1VG 23 1VG H3 H3 H 0 1 N N N 6.983 37.198 16.611 -5.868 1.317 0.003 H3 1VG 24 1VG H4 H4 H 0 1 N N N 5.479 35.336 17.268 -7.104 -0.809 -0.003 H4 1VG 25 1VG H5 H5 H 0 1 N N N 4.307 33.995 15.546 -5.890 -2.947 -0.008 H5 1VG 26 1VG H6 H6 H 0 1 N N N 4.570 34.562 13.130 -3.437 -2.989 -0.006 H6 1VG 27 1VG H8 H8 H 0 1 N N N 8.308 39.298 10.456 0.317 -1.972 0.004 H8 1VG 28 1VG H9 H9 H 0 1 N N N 8.457 39.398 7.998 2.768 -2.131 0.005 H9 1VG 29 1VG H10 H10 H 0 1 N N N 5.408 36.155 10.120 0.596 2.311 -0.017 H10 1VG 30 1VG H11 H11 H 0 1 N N N 5.546 36.286 7.654 3.047 2.149 -0.016 H11 1VG 31 1VG H12 H12 H 0 1 N N N 9.146 37.415 6.342 4.942 -2.141 0.017 H12 1VG 32 # 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 1VG NAT NAU DOUB Y N 1 1VG NAT NAS SING Y N 2 1VG NAU NAV SING Y N 3 1VG NAS CAR DOUB Y N 4 1VG NAV CAR SING Y N 5 1VG CAR CAO SING N N 6 1VG CAO CAN DOUB Y N 7 1VG CAO CAP SING Y N 8 1VG CAN CAM SING Y N 9 1VG CAP CAQ DOUB Y N 10 1VG CAM CAL DOUB Y N 11 1VG CAQ CAL SING Y N 12 1VG CAL CAD SING N N 13 1VG CAD OAE SING N N 14 1VG CAD CAC DOUB N N 15 1VG OAE CAF SING N N 16 1VG CAC CAB SING N N 17 1VG CAF CAG DOUB Y N 18 1VG CAF CAK SING Y N 19 1VG CAG CAH SING Y N 20 1VG CAB CAK SING N N 21 1VG CAB OAA DOUB N N 22 1VG CAK CAJ DOUB Y N 23 1VG CAH CAI DOUB Y N 24 1VG CAJ CAI SING Y N 25 1VG CAC H1 SING N N 26 1VG CAJ H3 SING N N 27 1VG CAI H4 SING N N 28 1VG CAH H5 SING N N 29 1VG CAG H6 SING N N 30 1VG CAQ H8 SING N N 31 1VG CAP H9 SING N N 32 1VG CAM H10 SING N N 33 1VG CAN H11 SING N N 34 1VG NAV H12 SING N N 35 # 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 1VG SMILES ACDLabs 12.01 "O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)cccc4" 1VG InChI InChI 1.03 "InChI=1S/C16H10N4O2/c21-13-9-15(22-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16-17-19-20-18-16/h1-9H,(H,17,18,19,20)" 1VG InChIKey InChI 1.03 CDSSKRNFCDQPBZ-UHFFFAOYSA-N 1VG SMILES_CANONICAL CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4" 1VG SMILES CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4" 1VG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4" 1VG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4" # 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 1VG "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one" 1VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]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 1VG "Create component" 2013-06-18 RCSB 1VG "Initial release" 2013-10-30 RCSB #