data_7A7 # _chem_comp.id 7A7 _chem_comp.name "methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F N5 O2 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 383.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7A7 _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 5LXD _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 7A7 C4 C1 C 0 1 Y N N 61.862 12.900 20.597 0.766 -3.212 -0.076 C4 7A7 1 7A7 C5 C2 C 0 1 Y N N 62.919 12.247 19.964 0.553 -1.815 -0.072 C5 7A7 2 7A7 C6 C3 C 0 1 Y N N 63.462 11.083 20.534 -0.777 -1.342 -0.129 C6 7A7 3 7A7 N1 N1 N 0 1 Y N N 62.927 10.619 21.678 -1.759 -2.234 -0.183 N1 7A7 4 7A7 N3 N2 N 0 1 Y N N 61.333 12.451 21.734 -0.296 -4.027 -0.133 N3 7A7 5 7A7 FAD F1 F 0 1 N N N 63.541 7.825 19.715 -1.724 2.584 -0.896 FAD 7A7 6 7A7 CAT C4 C 0 1 Y N N 64.540 8.075 20.436 -2.691 1.757 -0.442 CAT 7A7 7 7A7 CAJ C5 C 0 1 Y N N 65.116 7.012 21.114 -4.000 2.197 -0.372 CAJ 7A7 8 7A7 CAS C6 C 0 1 Y N N 66.230 7.207 21.916 -4.993 1.347 0.093 CAS 7A7 9 7A7 OAP O1 O 0 1 N N N 66.791 6.127 22.553 -6.281 1.780 0.161 OAP 7A7 10 7A7 CAB C7 C 0 1 N N N 67.218 6.404 23.907 -7.252 0.852 0.649 CAB 7A7 11 7A7 CAF C8 C 0 1 Y N N 66.763 8.490 22.044 -4.674 0.056 0.488 CAF 7A7 12 7A7 CAG C9 C 0 1 Y N N 66.197 9.565 21.368 -3.367 -0.385 0.419 CAG 7A7 13 7A7 CAU C10 C 0 1 Y N N 65.079 9.376 20.557 -2.373 0.461 -0.051 CAU 7A7 14 7A7 NAN N3 N 0 1 N N N 64.489 10.423 19.896 -1.047 0.012 -0.127 NAN 7A7 15 7A7 C2 C11 C 0 1 Y N N 61.853 11.281 22.296 -1.512 -3.532 -0.185 C2 7A7 16 7A7 CAH C12 C 0 1 Y N N 61.352 14.050 20.043 2.081 -3.708 -0.026 CAH 7A7 17 7A7 CAI C13 C 0 1 Y N N 61.902 14.530 18.868 3.132 -2.862 0.031 CAI 7A7 18 7A7 CAY C14 C 0 1 Y N N 62.900 13.900 18.266 2.953 -1.450 0.042 CAY 7A7 19 7A7 NAM N4 N 0 1 Y N N 63.496 14.278 17.118 3.887 -0.498 0.094 NAM 7A7 20 7A7 CAZ C15 C 0 1 Y N N 63.399 12.752 18.827 1.655 -0.937 -0.012 CAZ 7A7 21 7A7 SAQ S1 S 0 1 Y N N 64.585 12.202 17.920 1.750 0.822 0.017 SAQ 7A7 22 7A7 CAW C16 C 0 1 Y N N 64.474 13.446 16.781 3.505 0.734 0.088 CAW 7A7 23 7A7 CAR C17 C 0 1 N N N 65.228 13.568 15.705 4.409 1.901 0.141 CAR 7A7 24 7A7 NAC N5 N 0 1 N N N 64.964 14.612 14.913 3.918 3.105 0.130 NAC 7A7 25 7A7 OAO O2 O 0 1 N N N 66.180 12.621 15.538 5.748 1.717 0.200 OAO 7A7 26 7A7 CAA C18 C 0 1 N N N 66.995 12.872 14.381 6.563 2.890 0.249 CAA 7A7 27 7A7 H1 H1 H 0 1 N N N 64.693 6.023 21.017 -4.250 3.202 -0.679 H1 7A7 28 7A7 H2 H2 H 0 1 N N N 67.654 5.495 24.348 -7.272 -0.026 0.004 H2 7A7 29 7A7 H3 H3 H 0 1 N N N 67.972 7.205 23.897 -6.990 0.552 1.664 H3 7A7 30 7A7 H4 H4 H 0 1 N N N 66.352 6.723 24.506 -8.235 1.324 0.653 H4 7A7 31 7A7 H5 H5 H 0 1 N N N 67.625 8.650 22.675 -5.448 -0.604 0.850 H5 7A7 32 7A7 H6 H6 H 0 1 N N N 66.625 10.551 21.472 -3.120 -1.390 0.727 H6 7A7 33 7A7 H7 H7 H 0 1 N N N 64.793 10.697 18.984 -0.320 0.652 -0.178 H7 7A7 34 7A7 H8 H8 H 0 1 N N N 61.428 10.886 23.207 -2.346 -4.217 -0.230 H8 7A7 35 7A7 H9 H9 H 0 1 N N N 60.534 14.571 20.518 2.252 -4.775 -0.032 H9 7A7 36 7A7 H10 H10 H 0 1 N N N 61.510 15.437 18.432 4.133 -3.266 0.069 H10 7A7 37 7A7 H12 H12 H 0 1 N N N 64.209 15.166 15.263 2.958 3.237 0.088 H12 7A7 38 7A7 H15 H15 H 0 1 N N N 67.752 12.079 14.286 7.613 2.601 0.294 H15 7A7 39 7A7 H16 H16 H 0 1 N N N 66.361 12.883 13.482 6.389 3.490 -0.645 H16 7A7 40 7A7 H17 H17 H 0 1 N N N 67.495 13.846 14.489 6.308 3.473 1.133 H17 7A7 41 # 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 7A7 CAA OAO SING N N 1 7A7 NAC CAR DOUB N N 2 7A7 OAO CAR SING N N 3 7A7 CAR CAW SING N N 4 7A7 CAW NAM DOUB Y N 5 7A7 CAW SAQ SING Y N 6 7A7 NAM CAY SING Y N 7 7A7 SAQ CAZ SING Y N 8 7A7 CAY CAZ DOUB Y N 9 7A7 CAY CAI SING Y N 10 7A7 CAZ C5 SING Y N 11 7A7 CAI CAH DOUB Y N 12 7A7 FAD CAT SING N N 13 7A7 NAN C6 SING N N 14 7A7 NAN CAU SING N N 15 7A7 C5 C6 SING Y N 16 7A7 C5 C4 DOUB Y N 17 7A7 CAH C4 SING Y N 18 7A7 CAT CAU DOUB Y N 19 7A7 CAT CAJ SING Y N 20 7A7 C6 N1 DOUB Y N 21 7A7 CAU CAG SING Y N 22 7A7 C4 N3 SING Y N 23 7A7 CAJ CAS DOUB Y N 24 7A7 CAG CAF DOUB Y N 25 7A7 N1 C2 SING Y N 26 7A7 N3 C2 DOUB Y N 27 7A7 CAS CAF SING Y N 28 7A7 CAS OAP SING N N 29 7A7 OAP CAB SING N N 30 7A7 CAJ H1 SING N N 31 7A7 CAB H2 SING N N 32 7A7 CAB H3 SING N N 33 7A7 CAB H4 SING N N 34 7A7 CAF H5 SING N N 35 7A7 CAG H6 SING N N 36 7A7 NAN H7 SING N N 37 7A7 C2 H8 SING N N 38 7A7 CAH H9 SING N N 39 7A7 CAI H10 SING N N 40 7A7 NAC H12 SING N N 41 7A7 CAA H15 SING N N 42 7A7 CAA H16 SING N N 43 7A7 CAA H17 SING N N 44 # 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 7A7 InChI InChI 1.03 "InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)/b20-16+" 7A7 InChIKey InChI 1.03 RYBNARZBIXTFJS-CAPFRKAQSA-N 7A7 SMILES_CANONICAL CACTVS 3.385 "COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1" 7A7 SMILES CACTVS 3.385 "COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1" 7A7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "[H]/N=C(\c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4F)OC)/OC" 7A7 SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(c(c1)F)Nc2c3c(ccc4c3sc(n4)C(=N)OC)ncn2" # 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 7A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "methyl 9-[(2-fluoranyl-4-methoxy-phenyl)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 7A7 "Create component" 2016-09-21 EBI 7A7 "Other modification" 2016-09-23 EBI 7A7 "Initial release" 2016-10-26 RCSB #