data_9BV # _chem_comp.id 9BV _chem_comp.name "tetrazolo[5,1-b]quinazolin-9-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-17 _chem_comp.pdbx_modified_date 2017-09-22 _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 187.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BV _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 5VDV _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 9BV C4 C1 C 0 1 Y N N -30.114 18.676 -24.088 0.989 0.940 -0.001 C4 9BV 1 9BV C7 C2 C 0 1 Y N N -29.042 16.722 -23.047 -0.273 -1.176 -0.002 C7 9BV 2 9BV C6 C3 C 0 1 Y N N -29.880 16.622 -25.373 2.185 -1.229 -0.003 C6 9BV 3 9BV C9 C4 C 0 1 Y N N -29.377 18.879 -21.930 -1.328 0.960 -0.005 C9 9BV 4 9BV C1 C5 C 0 1 Y N N -30.488 17.217 -26.439 3.355 -0.534 -0.002 C1 9BV 5 9BV C2 C6 C 0 1 Y N N -30.917 18.529 -26.362 3.377 0.859 0.003 C2 9BV 6 9BV C3 C7 C 0 1 Y N N -30.740 19.256 -25.219 2.233 1.595 0.004 C3 9BV 7 9BV C5 C8 C 0 1 Y N N -29.672 17.329 -24.164 0.968 -0.527 -0.002 C5 9BV 8 9BV N8 N1 N 0 1 Y N N -28.899 17.504 -21.935 -1.396 -0.409 -0.000 N8 9BV 9 9BV N10 N2 N 0 1 Y N N -29.961 19.444 -22.965 -0.164 1.608 0.000 N10 9BV 10 9BV N11 N3 N 0 1 Y N N -29.049 19.310 -20.650 -2.587 1.395 -0.002 N11 9BV 11 9BV N12 N4 N 0 1 Y N N -28.446 18.332 -19.948 -3.402 0.403 0.004 N12 9BV 12 9BV N13 N5 N 0 1 Y N N -28.346 17.248 -20.692 -2.764 -0.717 0.000 N13 9BV 13 9BV O14 O1 O 0 1 N N N -28.638 15.488 -23.116 -0.352 -2.521 0.003 O14 9BV 14 9BV HC6 H1 H 0 1 N N N -29.552 15.596 -25.452 2.192 -2.309 -0.004 HC6 9BV 15 9BV HC1 H2 H 0 1 N N N -30.636 16.658 -27.351 4.290 -1.075 -0.004 HC1 9BV 16 9BV HC2 H3 H 0 1 N N N -31.398 18.984 -27.215 4.329 1.370 0.003 HC2 9BV 17 9BV HC3 H4 H 0 1 N N N -31.080 20.280 -25.177 2.279 2.674 0.009 HC3 9BV 18 9BV HO14 H5 H 0 0 N N N -28.241 15.238 -22.290 -1.238 -2.909 0.008 HO14 9BV 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 9BV C1 C2 SING Y N 1 9BV C1 C6 DOUB Y N 2 9BV C2 C3 DOUB Y N 3 9BV C6 C5 SING Y N 4 9BV C3 C4 SING Y N 5 9BV C5 C4 SING Y N 6 9BV C5 C7 DOUB Y N 7 9BV C4 N10 DOUB Y N 8 9BV O14 C7 SING N N 9 9BV C7 N8 SING Y N 10 9BV N10 C9 SING Y N 11 9BV N8 C9 SING Y N 12 9BV N8 N13 SING Y N 13 9BV C9 N11 DOUB Y N 14 9BV N13 N12 DOUB Y N 15 9BV N11 N12 SING Y N 16 9BV C6 HC6 SING N N 17 9BV C1 HC1 SING N N 18 9BV C2 HC2 SING N N 19 9BV C3 HC3 SING N N 20 9BV O14 HO14 SING N N 21 # 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 9BV SMILES ACDLabs 12.01 "c21nc3nnnn3c(c1cccc2)O" 9BV InChI InChI 1.03 "InChI=1S/C8H5N5O/c14-7-5-3-1-2-4-6(5)9-8-10-11-12-13(7)8/h1-4,14H" 9BV InChIKey InChI 1.03 MBODJNHSMUWROS-UHFFFAOYSA-N 9BV SMILES_CANONICAL CACTVS 3.385 Oc1n2nnnc2nc3ccccc13 9BV SMILES CACTVS 3.385 Oc1n2nnnc2nc3ccccc13 9BV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(n3c(n2)nnn3)O" 9BV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(n3c(n2)nnn3)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 9BV "SYSTEMATIC NAME" ACDLabs 12.01 "tetrazolo[5,1-b]quinazolin-9-ol" 9BV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[1,2,3,4]tetrazolo[5,1-b]quinazolin-9-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9BV "Create component" 2017-04-17 RCSB 9BV "Initial release" 2017-09-27 RCSB #