data_7AA # _chem_comp.id 7AA _chem_comp.name "methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl2 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-21 _chem_comp.pdbx_modified_date 2016-10-21 _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 404.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AA _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 5LXC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7AA C4 C1 C 0 1 Y N N 42.593 12.954 18.608 1.102 -3.340 -0.098 C4 7AA 1 7AA C5 C2 C 0 1 Y N N 43.502 12.729 17.551 0.793 -1.962 -0.066 C5 7AA 2 7AA C6 C3 C 0 1 Y N N 44.900 12.591 17.853 -0.566 -1.579 -0.099 C6 7AA 3 7AA N1 N1 N 0 1 Y N N 45.325 12.667 19.150 -1.486 -2.536 -0.159 N1 7AA 4 7AA N3 N2 N 0 1 Y N N 42.986 12.991 19.887 0.097 -4.224 -0.159 N3 7AA 5 7AA CL1 CL1 CL 0 0 N N N 47.013 9.881 17.886 -1.505 2.589 -0.753 CL1 7AA 6 7AA CAS C4 C 0 1 Y N N 47.784 11.319 17.451 -2.679 1.406 -0.266 CAS 7AA 7 7AA CAJ C5 C 0 1 Y N N 49.183 11.326 17.578 -4.013 1.754 -0.172 CAJ 7AA 8 7AA CAR C6 C 0 1 Y N N 49.908 12.449 17.241 -4.949 0.812 0.217 CAR 7AA 9 7AA CL2 CL2 CL 0 0 N N N 51.599 12.376 17.370 -6.624 1.251 0.334 CL2 7AA 10 7AA CAF C7 C 0 1 Y N N 49.253 13.601 16.760 -4.552 -0.481 0.513 CAF 7AA 11 7AA CAG C8 C 0 1 Y N N 47.869 13.583 16.618 -3.220 -0.834 0.420 CAG 7AA 12 7AA CAT C9 C 0 1 Y N N 47.105 12.471 17.004 -2.279 0.108 0.025 CAT 7AA 13 7AA NAN N3 N 0 1 N N N 45.761 12.434 16.825 -0.929 -0.248 -0.070 NAN 7AA 14 7AA C2 C10 C 0 1 Y N N 44.361 12.856 20.164 -1.150 -3.814 -0.187 C2 7AA 15 7AA CAH C11 C 0 1 Y N N 41.260 13.083 18.330 2.448 -3.746 -0.072 CAH 7AA 16 7AA CAI C12 C 0 1 Y N N 40.902 13.002 16.981 3.440 -2.830 -0.011 CAI 7AA 17 7AA CAX C13 C 0 1 Y N N 41.745 12.816 16.011 3.164 -1.434 0.029 CAX 7AA 18 7AA NAM N4 N 0 1 Y N N 41.459 12.799 14.674 4.031 -0.422 0.087 NAM 7AA 19 7AA CAY C14 C 0 1 Y N N 43.048 12.669 16.308 1.833 -1.011 -0.003 CAY 7AA 20 7AA SAP S1 S 0 1 Y N N 43.842 12.422 14.900 1.808 0.750 0.058 SAP 7AA 21 7AA CAV C15 C 0 1 Y N N 42.538 12.574 13.960 3.566 0.781 0.108 CAV 7AA 22 7AA CAQ C16 C 0 1 N N N 42.540 12.487 12.649 4.388 2.006 0.173 CAQ 7AA 23 7AA NAB N5 N 0 1 N N N 41.406 12.927 12.053 3.816 3.174 0.189 NAB 7AA 24 7AA OAO O1 O 0 1 N N N 43.733 12.204 12.081 5.738 1.913 0.215 OAO 7AA 25 7AA CAA C17 C 0 1 N N N 43.642 12.266 10.551 6.470 3.139 0.276 CAA 7AA 26 7AA H1 H1 H 0 1 N N N 49.693 10.447 17.942 -4.326 2.762 -0.401 H1 7AA 27 7AA H2 H2 H 0 1 N N N 49.818 14.486 16.505 -5.285 -1.214 0.816 H2 7AA 28 7AA H3 H3 H 0 1 N N N 47.371 14.446 16.201 -2.911 -1.843 0.652 H3 7AA 29 7AA H4 H4 H 0 1 N N N 45.397 12.286 15.905 -0.248 0.442 -0.115 H4 7AA 30 7AA H5 H5 H 0 1 N N N 44.690 12.899 21.192 -1.936 -4.553 -0.236 H5 7AA 31 7AA H6 H6 H 0 1 N N N 40.527 13.238 19.107 2.691 -4.798 -0.100 H6 7AA 32 7AA H7 H7 H 0 1 N N N 39.856 13.101 16.729 4.466 -3.166 0.008 H7 7AA 33 7AA H9 H9 H 0 1 N N N 40.735 13.254 12.719 2.849 3.240 0.159 H9 7AA 34 7AA H12 H12 H 0 1 N N N 44.624 12.032 10.115 7.538 2.922 0.305 H12 7AA 35 7AA H13 H13 H 0 1 N N N 42.901 11.534 10.198 6.246 3.741 -0.604 H13 7AA 36 7AA H14 H14 H 0 1 N N N 43.335 13.276 10.243 6.186 3.687 1.174 H14 7AA 37 # 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 7AA CAA OAO SING N N 1 7AA NAB CAQ DOUB N N 2 7AA OAO CAQ SING N N 3 7AA CAQ CAV SING N N 4 7AA CAV NAM DOUB Y N 5 7AA CAV SAP SING Y N 6 7AA NAM CAX SING Y N 7 7AA SAP CAY SING Y N 8 7AA CAX CAY DOUB Y N 9 7AA CAX CAI SING Y N 10 7AA CAY C5 SING Y N 11 7AA CAG CAF DOUB Y N 12 7AA CAG CAT SING Y N 13 7AA CAF CAR SING Y N 14 7AA NAN CAT SING N N 15 7AA NAN C6 SING N N 16 7AA CAI CAH DOUB Y N 17 7AA CAT CAS DOUB Y N 18 7AA CAR CL2 SING N N 19 7AA CAR CAJ DOUB Y N 20 7AA CAS CAJ SING Y N 21 7AA CAS CL1 SING N N 22 7AA C5 C6 SING Y N 23 7AA C5 C4 DOUB Y N 24 7AA C6 N1 DOUB Y N 25 7AA CAH C4 SING Y N 26 7AA C4 N3 SING Y N 27 7AA N1 C2 SING Y N 28 7AA N3 C2 DOUB Y N 29 7AA CAJ H1 SING N N 30 7AA CAF H2 SING N N 31 7AA CAG H3 SING N N 32 7AA NAN H4 SING N N 33 7AA C2 H5 SING N N 34 7AA CAH H6 SING N N 35 7AA CAI H7 SING N N 36 7AA NAB H9 SING N N 37 7AA CAA H12 SING N N 38 7AA CAA H13 SING N N 39 7AA CAA H14 SING N N 40 # 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 7AA InChI InChI 1.03 "InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+" 7AA InChIKey InChI 1.03 QSGKPYRFWJINEH-HMMYKYKNSA-N 7AA SMILES_CANONICAL CACTVS 3.385 "COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1" 7AA SMILES CACTVS 3.385 "COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1" 7AA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl" 7AA SMILES "OpenEye OEToolkits" 2.0.5 "COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl" # 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 7AA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AA "Create component" 2016-09-21 EBI 7AA "Initial release" 2016-10-26 RCSB #