data_97K # _chem_comp.id 97K _chem_comp.name "2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-27 _chem_comp.pdbx_modified_date 2018-03-02 _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 262.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97K _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 5NSX _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 97K CAT C1 C 0 1 Y N N 6.114 36.738 9.648 -1.809 0.815 0.006 CAT 97K 1 97K CAS C2 C 0 1 Y N N 6.083 37.184 8.355 -3.216 0.796 0.002 CAS 97K 2 97K CAR C3 C 0 1 Y N N 5.658 36.634 7.218 -4.202 1.768 0.002 CAR 97K 3 97K NAQ N1 N 0 1 Y N N 5.843 37.519 6.219 -5.389 1.148 -0.002 NAQ 97K 4 97K NAP N2 N 0 1 Y N N 6.375 38.540 6.672 -5.204 -0.239 -0.005 NAP 97K 5 97K CAO C4 C 0 1 Y N N 6.558 38.390 7.987 -3.911 -0.502 -0.003 CAO 97K 6 97K CAN C5 C 0 1 Y N N 7.074 39.220 8.874 -3.142 -1.688 -0.004 CAN 97K 7 97K CAM C6 C 0 1 Y N N 7.154 38.834 10.221 -1.792 -1.617 -0.001 CAM 97K 8 97K CAL C7 C 0 1 Y N N 6.706 37.563 10.630 -1.115 -0.380 0.005 CAL 97K 9 97K CAD C8 C 0 1 N N N 6.734 37.244 12.021 0.360 -0.361 0.002 CAD 97K 10 97K NAE N3 N 0 1 N N N 5.909 36.320 12.503 0.970 0.797 0.001 NAE 97K 11 97K CAF C9 C 0 1 Y N N 5.854 36.031 13.824 2.315 0.889 -0.000 CAF 97K 12 97K CAG C10 C 0 1 Y N N 4.999 35.034 14.220 2.962 2.128 -0.001 CAG 97K 13 97K CAH C11 C 0 1 Y N N 4.871 34.726 15.579 4.337 2.179 -0.002 CAH 97K 14 97K CAI C12 C 0 1 Y N N 5.626 35.457 16.518 5.092 1.014 -0.003 CAI 97K 15 97K CAJ C13 C 0 1 Y N N 6.524 36.460 16.115 4.478 -0.220 -0.003 CAJ 97K 16 97K CAK C14 C 0 1 Y N N 6.611 36.761 14.757 3.087 -0.295 -0.001 CAK 97K 17 97K CAB C15 C 0 1 N N N 7.471 37.739 14.258 2.381 -1.585 0.000 CAB 97K 18 97K OAA O1 O 0 1 N N N 8.230 38.378 14.947 2.991 -2.638 -0.001 OAA 97K 19 97K NAC N4 N 0 1 N N N 7.499 37.988 12.898 1.028 -1.556 0.007 NAC 97K 20 97K H1 H1 H 0 1 N N N 5.696 35.778 9.912 -1.276 1.755 0.005 H1 97K 21 97K H2 H2 H 0 1 N N N 5.236 35.645 7.115 -4.043 2.836 0.005 H2 97K 22 97K H3 H3 H 0 1 N N N 5.590 37.374 5.262 -6.250 1.594 -0.003 H3 97K 23 97K H4 H4 H 0 1 N N N 7.433 40.191 8.565 -3.633 -2.650 -0.007 H4 97K 24 97K H5 H5 H 0 1 N N N 7.563 39.518 10.950 -1.217 -2.532 -0.002 H5 97K 25 97K H6 H6 H 0 1 N N N 4.426 34.488 13.485 2.385 3.042 -0.001 H6 97K 26 97K H7 H7 H 0 1 N N N 4.204 33.941 15.903 4.835 3.138 -0.003 H7 97K 27 97K H8 H8 H 0 1 N N N 5.512 35.242 17.570 6.171 1.075 -0.004 H8 97K 28 97K H9 H9 H 0 1 N N N 7.131 36.984 16.839 5.071 -1.122 -0.004 H9 97K 29 97K H10 H10 H 0 1 N N N 8.083 38.719 12.544 0.528 -2.388 0.012 H10 97K 30 # 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 97K NAQ NAP SING Y N 1 97K NAQ CAR SING Y N 2 97K NAP CAO DOUB Y N 3 97K CAR CAS DOUB Y N 4 97K CAO CAS SING Y N 5 97K CAO CAN SING Y N 6 97K CAS CAT SING Y N 7 97K CAN CAM DOUB Y N 8 97K CAT CAL DOUB Y N 9 97K CAM CAL SING Y N 10 97K CAL CAD SING N N 11 97K CAD NAE DOUB N N 12 97K CAD NAC SING N N 13 97K NAE CAF SING N N 14 97K NAC CAB SING N N 15 97K CAF CAG DOUB Y N 16 97K CAF CAK SING Y N 17 97K CAG CAH SING Y N 18 97K CAB CAK SING N N 19 97K CAB OAA DOUB N N 20 97K CAK CAJ DOUB Y N 21 97K CAH CAI DOUB Y N 22 97K CAJ CAI SING Y N 23 97K CAT H1 SING N N 24 97K CAR H2 SING N N 25 97K NAQ H3 SING N N 26 97K CAN H4 SING N N 27 97K CAM H5 SING N N 28 97K CAG H6 SING N N 29 97K CAH H7 SING N N 30 97K CAI H8 SING N N 31 97K CAJ H9 SING N N 32 97K NAC H10 SING N N 33 # 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 97K InChI InChI 1.03 "InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20)" 97K InChIKey InChI 1.03 VEKANGQPHIRFNR-UHFFFAOYSA-N 97K SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3" 97K SMILES CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3" 97K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4" 97K SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4" # 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 97K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-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 97K "Create component" 2017-04-27 RCSB 97K "Initial release" 2018-03-07 RCSB #