data_QDR # _chem_comp.id QDR _chem_comp.name "2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-28 _chem_comp.pdbx_modified_date 2011-07-15 _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 288.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDR _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 3SMI _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 QDR CAA CAA C 0 1 N N N 1.638 12.042 -60.506 -2.379 2.983 -0.002 CAA QDR 1 QDR NAB NAB N 0 1 N N N -1.717 12.390 -51.481 6.121 -1.485 -0.006 NAB QDR 2 QDR OAC OAC O 0 1 N N N 1.509 6.443 -58.386 -3.192 -3.058 0.000 OAC QDR 3 QDR CAD CAD C 0 1 Y N N 2.821 8.660 -61.609 -5.310 0.589 -0.002 CAD QDR 4 QDR CAE CAE C 0 1 Y N N 2.569 10.002 -61.606 -4.557 1.755 -0.002 CAE QDR 5 QDR CAF CAF C 0 1 Y N N 2.426 7.874 -60.565 -4.693 -0.643 -0.002 CAF QDR 6 QDR CAG CAG C 0 1 N N N -0.241 10.243 -56.286 0.929 -0.792 0.003 CAG QDR 7 QDR NAH NAH N 0 1 Y N N 1.031 10.992 -52.593 4.261 1.532 0.002 NAH QDR 8 QDR NAI NAI N 0 1 Y N N -0.773 11.789 -53.487 3.862 -0.588 -0.005 NAI QDR 9 QDR NAJ NAJ N 0 1 N N N 0.871 10.284 -58.468 -1.180 0.376 0.001 NAJ QDR 10 QDR NAK NAK N 0 1 Y N N 0.324 11.405 -51.700 5.481 0.835 0.003 NAK QDR 11 QDR NAL NAL N 0 1 N N N 0.684 8.211 -57.426 -1.236 -1.962 0.002 NAL QDR 12 QDR SAM SAM S 0 1 N N N 1.092 10.764 -55.177 1.553 0.907 0.002 SAM QDR 13 QDR CAN CAN C 0 1 Y N N 1.906 10.561 -60.537 -3.181 1.707 -0.001 CAN QDR 14 QDR CAO CAO C 0 1 Y N N -0.781 11.879 -52.198 5.191 -0.443 -0.001 CAO QDR 15 QDR CAP CAP C 0 1 N N N 0.448 9.548 -57.450 -0.577 -0.774 0.002 CAP QDR 16 QDR CAQ CAQ C 0 1 Y N N 0.393 11.195 -53.715 3.287 0.597 0.002 CAQ QDR 17 QDR CAR CAR C 0 1 N N N 1.324 7.629 -58.433 -2.589 -2.000 0.001 CAR QDR 18 QDR CAS CAS C 0 1 Y N N 1.762 8.411 -59.491 -3.302 -0.714 0.000 CAS QDR 19 QDR CAT CAT C 0 1 Y N N 1.504 9.755 -59.490 -2.533 0.470 0.000 CAT QDR 20 QDR HAA HAA H 0 1 N N N 0.664 12.249 -60.974 -2.186 3.291 1.026 HAA QDR 21 QDR HAAA HAAA H 0 0 N N N 1.625 12.390 -59.463 -1.431 2.816 -0.514 HAAA QDR 22 QDR HAAB HAAB H 0 0 N N N 2.429 12.569 -61.059 -2.938 3.763 -0.517 HAAB QDR 23 QDR HNAB HNAB H 0 0 N N N -2.453 12.715 -52.075 5.817 -2.406 -0.013 HNAB QDR 24 QDR HNAA HNAA H 0 0 N N N -2.075 11.696 -50.856 7.070 -1.288 -0.003 HNAA QDR 25 QDR HAD HAD H 0 1 N N N 3.338 8.216 -62.446 -6.389 0.648 0.001 HAD QDR 26 QDR HAE HAE H 0 1 N N N 2.887 10.619 -62.434 -5.057 2.713 -0.004 HAE QDR 27 QDR HAF HAF H 0 1 N N N 2.639 6.815 -60.585 -5.284 -1.548 -0.001 HAF QDR 28 QDR HAG HAG H 0 1 N N N -0.820 11.110 -56.636 1.287 -1.311 -0.887 HAG QDR 29 QDR HAGA HAGA H 0 0 N N N -0.930 9.556 -55.773 1.286 -1.309 0.893 HAGA QDR 30 QDR HNAL HNAL H 0 0 N N N 0.375 7.664 -56.648 -0.732 -2.791 0.003 HNAL QDR 31 QDR HNAH HNAH H 0 0 N N N 1.934 10.574 -52.491 4.142 2.494 0.005 HNAH QDR 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 QDR CAN CAA SING N N 1 QDR CAA HAA SING N N 2 QDR CAA HAAA SING N N 3 QDR CAA HAAB SING N N 4 QDR CAO NAB SING N N 5 QDR NAB HNAB SING N N 6 QDR NAB HNAA SING N N 7 QDR CAR OAC DOUB N N 8 QDR CAD CAE DOUB Y N 9 QDR CAD CAF SING Y N 10 QDR CAD HAD SING N N 11 QDR CAE CAN SING Y N 12 QDR CAE HAE SING N N 13 QDR CAF CAS DOUB Y N 14 QDR CAF HAF SING N N 15 QDR CAP CAG SING N N 16 QDR CAG SAM SING N N 17 QDR CAG HAG SING N N 18 QDR CAG HAGA SING N N 19 QDR CAQ NAH SING Y N 20 QDR NAH NAK SING Y N 21 QDR CAQ NAI DOUB Y N 22 QDR NAI CAO SING Y N 23 QDR CAT NAJ SING N N 24 QDR NAJ CAP DOUB N N 25 QDR CAO NAK DOUB Y N 26 QDR CAR NAL SING N N 27 QDR CAP NAL SING N N 28 QDR NAL HNAL SING N N 29 QDR SAM CAQ SING N N 30 QDR CAN CAT DOUB Y N 31 QDR CAS CAR SING N N 32 QDR CAS CAT SING Y N 33 QDR NAH HNAH SING N N 34 # 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 QDR SMILES ACDLabs 12.01 "O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C" QDR InChI InChI 1.03 "InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)" QDR InChIKey InChI 1.03 QKVQIWSGFFADDR-UHFFFAOYSA-N QDR SMILES_CANONICAL CACTVS 3.370 "Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3" QDR SMILES CACTVS 3.370 "Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3" QDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N" QDR SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)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 QDR "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one" QDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3-azanyl-1H-1,2,4-triazol-5-yl)sulfanylmethyl]-8-methyl-3H-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 QDR "Create component" 2011-06-28 RCSB #