data_14Z # _chem_comp.id 14Z _chem_comp.name N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-11 _chem_comp.pdbx_modified_date 2012-10-26 _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 269.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14Z _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 4HBW _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 14Z CAO CAO C 0 1 N N N 26.935 17.817 -5.124 -4.573 1.287 2.347 CAO 14Z 1 14Z CAN CAN C 0 1 N N N 26.990 17.003 -3.826 -3.588 1.162 1.183 CAN 14Z 2 14Z NAM NAM N 0 1 N N N 27.224 15.587 -4.150 -3.389 -0.254 0.862 NAM 14Z 3 14Z SAP SAP S 0 1 N N N 27.317 14.602 -2.921 -2.680 -0.686 -0.571 SAP 14Z 4 14Z OAQ OAQ O 0 1 N N N 27.727 13.209 -3.299 -2.601 -2.105 -0.568 OAQ 14Z 5 14Z OAR OAR O 0 1 N N N 26.464 14.855 -1.789 -3.345 0.053 -1.587 OAR 14Z 6 14Z CAA CAA C 0 1 Y N N 28.873 15.195 -2.272 -1.021 -0.094 -0.531 CAA 14Z 7 14Z CAF CAF C 0 1 Y N N 28.868 15.912 -1.047 -0.012 -0.897 -0.026 CAF 14Z 8 14Z CAE CAE C 0 1 Y N N 30.092 16.385 -0.553 1.282 -0.430 0.002 CAE 14Z 9 14Z CAJ CAJ C 0 1 N N N 30.032 17.205 0.752 2.410 -1.275 0.545 CAJ 14Z 10 14Z NAI NAI N 0 1 N N N 31.251 18.071 0.845 3.757 -0.679 0.530 NAI 14Z 11 14Z CAL CAL C 0 1 N N N 31.154 19.145 1.910 4.907 -1.430 1.037 CAL 14Z 12 14Z CAH CAH C 0 1 N N N 32.447 17.769 0.180 3.917 0.565 0.043 CAH 14Z 13 14Z OAK OAK O 0 1 N N N 33.440 18.476 0.333 5.034 1.045 0.035 OAK 14Z 14 14Z NAG NAG N 0 1 N N N 32.494 16.742 -0.773 2.904 1.299 -0.435 NAG 14Z 15 14Z CAD CAD C 0 1 Y N N 31.295 16.152 -1.202 1.586 0.841 -0.472 CAD 14Z 16 14Z CAC CAC C 0 1 Y N N 31.273 15.522 -2.441 0.571 1.642 -0.978 CAC 14Z 17 14Z CAB CAB C 0 1 Y N N 30.080 15.013 -2.936 -0.726 1.169 -1.009 CAB 14Z 18 14Z H1 H1 H 0 1 N N N 26.760 18.877 -4.886 -4.721 2.340 2.586 H1 14Z 19 14Z H2 H2 H 0 1 N N N 27.889 17.715 -5.661 -5.527 0.841 2.066 H2 14Z 20 14Z H3 H3 H 0 1 N N N 26.116 17.444 -5.756 -4.173 0.769 3.219 H3 14Z 21 14Z H4 H4 H 0 1 N N N 27.809 17.375 -3.193 -3.988 1.679 0.311 H4 14Z 22 14Z H5 H5 H 0 1 N N N 26.036 17.104 -3.288 -2.634 1.608 1.464 H5 14Z 23 14Z H6 H6 H 0 1 N N N 26.472 15.278 -4.733 -3.673 -0.938 1.488 H6 14Z 24 14Z H7 H7 H 0 1 N N N 27.947 16.088 -0.511 -0.240 -1.886 0.344 H7 14Z 25 14Z H8 H8 H 0 1 N N N 29.131 17.836 0.749 2.170 -1.535 1.576 H8 14Z 26 14Z H9 H9 H 0 1 N N N 29.999 16.523 1.614 2.446 -2.200 -0.031 H9 14Z 27 14Z H10 H10 H 0 1 N N N 30.121 19.198 2.285 5.353 -2.004 0.225 H10 14Z 28 14Z H11 H11 H 0 1 N N N 31.833 18.900 2.740 5.645 -0.737 1.440 H11 14Z 29 14Z H12 H12 H 0 1 N N N 31.438 20.116 1.478 4.579 -2.109 1.824 H12 14Z 30 14Z H13 H13 H 0 1 N N N 33.371 16.434 -1.142 3.094 2.189 -0.770 H13 14Z 31 14Z H14 H14 H 0 1 N N N 32.182 15.429 -3.017 0.796 2.632 -1.348 H14 14Z 32 14Z H15 H15 H 0 1 N N N 30.090 14.460 -3.864 -1.516 1.793 -1.403 H15 14Z 33 # 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 14Z CAO CAN SING N N 1 14Z NAM CAN SING N N 2 14Z NAM SAP SING N N 3 14Z OAQ SAP DOUB N N 4 14Z CAB CAC DOUB Y N 5 14Z CAB CAA SING Y N 6 14Z SAP CAA SING N N 7 14Z SAP OAR DOUB N N 8 14Z CAC CAD SING Y N 9 14Z CAA CAF DOUB Y N 10 14Z CAD NAG SING N N 11 14Z CAD CAE DOUB Y N 12 14Z CAF CAE SING Y N 13 14Z NAG CAH SING N N 14 14Z CAE CAJ SING N N 15 14Z CAH OAK DOUB N N 16 14Z CAH NAI SING N N 17 14Z CAJ NAI SING N N 18 14Z NAI CAL SING N N 19 14Z CAO H1 SING N N 20 14Z CAO H2 SING N N 21 14Z CAO H3 SING N N 22 14Z CAN H4 SING N N 23 14Z CAN H5 SING N N 24 14Z NAM H6 SING N N 25 14Z CAF H7 SING N N 26 14Z CAJ H8 SING N N 27 14Z CAJ H9 SING N N 28 14Z CAL H10 SING N N 29 14Z CAL H11 SING N N 30 14Z CAL H12 SING N N 31 14Z NAG H13 SING N N 32 14Z CAC H14 SING N N 33 14Z CAB H15 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 14Z SMILES ACDLabs 12.01 "O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)NCC" 14Z InChI InChI 1.03 "InChI=1S/C11H15N3O3S/c1-3-12-18(16,17)9-4-5-10-8(6-9)7-14(2)11(15)13-10/h4-6,12H,3,7H2,1-2H3,(H,13,15)" 14Z InChIKey InChI 1.03 AUPWODYXIHOKFV-UHFFFAOYSA-N 14Z SMILES_CANONICAL CACTVS 3.370 "CCN[S](=O)(=O)c1ccc2NC(=O)N(C)Cc2c1" 14Z SMILES CACTVS 3.370 "CCN[S](=O)(=O)c1ccc2NC(=O)N(C)Cc2c1" 14Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)N2)C" 14Z SMILES "OpenEye OEToolkits" 1.7.6 "CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)N2)C" # 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 14Z "SYSTEMATIC NAME" ACDLabs 12.01 N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide 14Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-ethyl-3-methyl-2-oxidanylidene-1,4-dihydroquinazoline-6-sulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 14Z "Create component" 2012-10-11 RCSB 14Z "Initial release" 2012-10-26 RCSB #