data_6DC # _chem_comp.id 6DC _chem_comp.name "N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-17 _chem_comp.pdbx_modified_date 2016-08-05 _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 397.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DC _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 5ITA _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 6DC CAA C1 C 0 1 N N N 20.669 -3.510 -16.703 6.062 -0.100 3.402 CAA 6DC 1 6DC CAO C2 C 0 1 N N N 20.837 -4.122 -18.117 6.079 0.512 2.000 CAO 6DC 2 6DC CAP C3 C 0 1 N N N 20.469 -3.037 -19.125 4.912 -0.050 1.184 CAP 6DC 3 6DC SBB S1 S 0 1 N N N 20.806 -3.609 -20.833 4.932 0.676 -0.478 SBB 6DC 4 6DC OAE O1 O 0 1 N N N 20.216 -2.541 -21.712 4.615 2.060 -0.421 OAE 6DC 5 6DC OAF O2 O 0 1 N N N 20.056 -4.918 -21.025 6.057 0.212 -1.212 OAF 6DC 6 6DC NAS N1 N 0 1 N N N 22.421 -3.787 -21.059 3.634 -0.010 -1.244 NAS 6DC 7 6DC CAW C4 C 0 1 Y N N 23.273 -2.744 -20.991 2.353 0.166 -0.732 CAW 6DC 8 6DC CAU C5 C 0 1 Y N N 24.624 -3.077 -21.053 1.412 -0.874 -0.816 CAU 6DC 9 6DC CAG C6 C 0 1 N N N 25.001 -4.469 -21.159 1.765 -2.120 -1.426 CAG 6DC 10 6DC NAC N2 N 0 1 N N N 25.324 -5.538 -21.239 2.046 -3.108 -1.911 NAC 6DC 11 6DC CAJ C7 C 0 1 Y N N 22.900 -1.398 -20.887 2.000 1.367 -0.133 CAJ 6DC 12 6DC CAH C8 C 0 1 Y N N 23.902 -0.431 -20.812 0.728 1.544 0.376 CAH 6DC 13 6DC CAI C9 C 0 1 Y N N 25.263 -0.741 -20.874 -0.209 0.530 0.295 CAI 6DC 14 6DC CAV C10 C 0 1 Y N N 25.620 -2.096 -20.990 0.122 -0.681 -0.295 CAV 6DC 15 6DC NAR N3 N 0 1 N N N 26.897 -2.548 -21.103 -0.821 -1.701 -0.370 NAR 6DC 16 6DC CAT C11 C 0 1 Y N N 27.901 -2.190 -20.275 -2.146 -1.457 0.001 CAT 6DC 17 6DC CAN C12 C 0 1 Y N N 29.232 -2.370 -20.689 -2.764 -0.280 -0.387 CAN 6DC 18 6DC CAZ C13 C 0 1 Y N N 30.300 -2.026 -19.847 -4.085 -0.047 -0.012 CAZ 6DC 19 6DC CAX C14 C 0 1 N N N 31.635 -2.196 -20.233 -4.797 1.181 -0.393 CAX 6DC 20 6DC OAD O3 O 0 1 N N N 31.956 -2.655 -21.337 -4.255 2.047 -1.056 OAD 6DC 21 6DC NBA N4 N 0 1 N N N 32.627 -1.860 -19.394 -6.079 1.313 0.021 NBA 6DC 22 6DC CAB C15 C 0 1 N N N 34.033 -2.047 -19.813 -6.836 2.517 -0.331 CAB 6DC 23 6DC CAM C16 C 0 1 N N N 32.341 -1.330 -18.127 -6.671 0.337 0.759 CAM 6DC 24 6DC NAQ N5 N 0 1 N N N 31.008 -1.172 -17.739 -6.068 -0.758 1.111 NAQ 6DC 25 6DC CAY C17 C 0 1 Y N N 30.013 -1.499 -18.577 -4.781 -1.006 0.758 CAY 6DC 26 6DC CAL C18 C 0 1 Y N N 28.703 -1.322 -18.172 -4.133 -2.184 1.137 CAL 6DC 27 6DC CAK C19 C 0 1 Y N N 27.637 -1.657 -19.011 -2.840 -2.402 0.757 CAK 6DC 28 6DC H1 H1 H 0 1 N N N 20.926 -4.264 -15.944 6.160 -1.183 3.327 H1 6DC 29 6DC H2 H2 H 0 1 N N N 21.336 -2.642 -16.598 6.893 0.300 3.983 H2 6DC 30 6DC H3 H3 H 0 1 N N N 19.626 -3.190 -16.564 5.122 0.146 3.895 H3 6DC 31 6DC H4 H4 H 0 1 N N N 20.169 -4.988 -18.235 5.981 1.595 2.075 H4 6DC 32 6DC H5 H5 H 0 1 N N N 21.879 -4.440 -18.269 7.019 0.265 1.507 H5 6DC 33 6DC H6 H6 H 0 1 N N N 21.065 -2.135 -18.921 5.010 -1.133 1.109 H6 6DC 34 6DC H7 H7 H 0 1 N N N 19.399 -2.799 -19.027 3.972 0.197 1.678 H7 6DC 35 6DC H8 H8 H 0 1 N N N 22.534 -4.181 -21.971 3.767 -0.534 -2.049 H8 6DC 36 6DC H9 H9 H 0 1 N N N 21.858 -1.115 -20.865 2.724 2.165 -0.063 H9 6DC 37 6DC H10 H10 H 0 1 N N N 23.613 0.604 -20.701 0.463 2.482 0.841 H10 6DC 38 6DC H11 H11 H 0 1 N N N 26.015 0.033 -20.834 -1.200 0.680 0.697 H11 6DC 39 6DC H12 H12 H 0 1 N N N 27.105 -3.185 -21.845 -0.559 -2.582 -0.681 H12 6DC 40 6DC H13 H13 H 0 1 N N N 29.435 -2.778 -21.668 -2.227 0.450 -0.975 H13 6DC 41 6DC H14 H14 H 0 1 N N N 34.704 -1.720 -19.005 -7.348 2.360 -1.280 H14 6DC 42 6DC H15 H15 H 0 1 N N N 34.212 -3.110 -20.031 -7.569 2.725 0.448 H15 6DC 43 6DC H16 H16 H 0 1 N N N 34.229 -1.450 -20.716 -6.153 3.361 -0.422 H16 6DC 44 6DC H17 H17 H 0 1 N N N 33.142 -1.047 -17.459 -7.695 0.479 1.070 H17 6DC 45 6DC H18 H18 H 0 1 N N N 28.500 -0.918 -17.191 -4.656 -2.924 1.725 H18 6DC 46 6DC H19 H19 H 0 1 N N N 26.619 -1.505 -18.685 -2.346 -3.318 1.048 H19 6DC 47 # 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 6DC OAE SBB DOUB N N 1 6DC OAD CAX DOUB N N 2 6DC NAC CAG TRIP N N 3 6DC CAG CAU SING N N 4 6DC NAR CAV SING N N 5 6DC NAR CAT SING N N 6 6DC NAS CAW SING N N 7 6DC NAS SBB SING N N 8 6DC CAU CAW DOUB Y N 9 6DC CAU CAV SING Y N 10 6DC OAF SBB DOUB N N 11 6DC CAW CAJ SING Y N 12 6DC CAV CAI DOUB Y N 13 6DC CAJ CAH DOUB Y N 14 6DC CAI CAH SING Y N 15 6DC SBB CAP SING N N 16 6DC CAN CAT DOUB Y N 17 6DC CAN CAZ SING Y N 18 6DC CAT CAK SING Y N 19 6DC CAX CAZ SING N N 20 6DC CAX NBA SING N N 21 6DC CAZ CAY DOUB Y N 22 6DC CAB NBA SING N N 23 6DC NBA CAM SING N N 24 6DC CAP CAO SING N N 25 6DC CAK CAL DOUB Y N 26 6DC CAY CAL SING Y N 27 6DC CAY NAQ SING N N 28 6DC CAM NAQ DOUB N N 29 6DC CAO CAA SING N N 30 6DC CAA H1 SING N N 31 6DC CAA H2 SING N N 32 6DC CAA H3 SING N N 33 6DC CAO H4 SING N N 34 6DC CAO H5 SING N N 35 6DC CAP H6 SING N N 36 6DC CAP H7 SING N N 37 6DC NAS H8 SING N N 38 6DC CAJ H9 SING N N 39 6DC CAH H10 SING N N 40 6DC CAI H11 SING N N 41 6DC NAR H12 SING N N 42 6DC CAN H13 SING N N 43 6DC CAB H14 SING N N 44 6DC CAB H15 SING N N 45 6DC CAB H16 SING N N 46 6DC CAM H17 SING N N 47 6DC CAL H18 SING N N 48 6DC CAK H19 SING N N 49 # 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 6DC SMILES ACDLabs 12.01 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O" 6DC InChI InChI 1.03 "InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3" 6DC InChIKey InChI 1.03 VBLJFIYCXZTIPN-UHFFFAOYSA-N 6DC SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N" 6DC SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N" 6DC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C" 6DC SMILES "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)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 6DC "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide" 6DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-cyano-3-[(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]propane-1-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 6DC "Create component" 2016-03-17 RCSB 6DC "Initial release" 2016-08-10 RCSB #