data_5G9 # _chem_comp.id 5G9 _chem_comp.name "4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GW780159X _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 338.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G9 _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 5DVR _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 5G9 N1 N1 N 0 1 Y N N 3.049 -6.886 30.299 1.256 -0.037 0.041 N1 5G9 1 5G9 N3 N2 N 0 1 N N N -0.626 -2.907 28.774 -3.619 -3.863 -0.002 N3 5G9 2 5G9 C4 C1 C 0 1 Y N N 5.691 -10.005 30.421 5.085 1.309 0.221 C4 5G9 3 5G9 C5 C2 C 0 1 Y N N 1.751 -7.185 30.360 1.013 -1.337 0.074 C5 5G9 4 5G9 C6 C3 C 0 1 Y N N 0.891 -6.007 30.234 -0.377 -1.814 0.008 C6 5G9 5 5G9 C7 C4 C 0 1 Y N N -0.211 -3.972 29.465 -2.538 -3.003 -0.026 C7 5G9 6 5G9 C8 C5 C 0 1 Y N N -0.313 -5.714 30.835 -1.488 -1.040 -0.223 C8 5G9 7 5G9 C10 C6 C 0 1 Y N N -2.443 -6.523 31.722 -2.295 1.272 0.242 C10 5G9 8 5G9 C13 C7 C 0 1 Y N N -1.208 -8.014 33.699 -0.440 2.323 -1.534 C13 5G9 9 5G9 C15 C8 C 0 1 Y N N 2.122 -9.519 30.442 3.350 -1.846 0.233 C15 5G9 10 5G9 CL CL1 CL 0 0 N N N -4.916 -7.051 32.623 -3.312 3.694 0.884 CL 5G9 11 5G9 C11 C9 C 0 1 Y N N -3.186 -7.227 32.640 -2.231 2.636 0.033 C11 5G9 12 5G9 C12 C10 C 0 1 Y N N -2.592 -7.994 33.622 -1.306 3.160 -0.853 C12 5G9 13 5G9 C14 C11 C 0 1 Y N N -0.443 -7.285 32.800 -0.495 0.959 -1.334 C14 5G9 14 5G9 C9 C12 C 0 1 Y N N -1.059 -6.538 31.799 -1.425 0.424 -0.442 C9 5G9 15 5G9 N2 N3 N 0 1 Y N N -0.920 -4.555 30.399 -2.619 -1.725 -0.231 N2 5G9 16 5G9 S S1 S 0 1 Y N N 1.289 -4.768 29.074 -0.914 -3.480 0.202 S 5G9 17 5G9 C16 C13 C 0 1 Y N N 1.248 -8.480 30.441 2.061 -2.275 0.171 C16 5G9 18 5G9 C C14 C 0 1 Y N N 3.503 -9.262 30.370 3.600 -0.456 0.198 C 5G9 19 5G9 C1 C15 C 0 1 Y N N 3.942 -7.932 30.298 2.503 0.435 0.099 C1 5G9 20 5G9 C2 C16 C 0 1 Y N N 5.327 -7.669 30.277 2.757 1.821 0.063 C2 5G9 21 5G9 C3 C17 C 0 1 Y N N 6.199 -8.712 30.339 4.056 2.241 0.125 C3 5G9 22 5G9 N N4 N 0 1 Y N N 4.398 -10.306 30.433 4.845 0.019 0.254 N 5G9 23 5G9 H1 H1 H 0 1 N N N 0.041 -2.691 28.061 -4.515 -3.520 -0.144 H1 5G9 24 5G9 H2 H2 H 0 1 N N N -1.511 -3.107 28.353 -3.482 -4.810 0.157 H2 5G9 25 5G9 H3 H3 H 0 1 N N N 6.397 -10.820 30.479 6.107 1.655 0.269 H3 5G9 26 5G9 H4 H4 H 0 1 N N N -2.936 -5.960 30.943 -3.014 0.864 0.937 H4 5G9 27 5G9 H5 H5 H 0 1 N N N -0.722 -8.601 34.464 0.280 2.738 -2.224 H5 5G9 28 5G9 H6 H6 H 0 1 N N N 1.760 -10.535 30.498 4.164 -2.552 0.308 H6 5G9 29 5G9 H7 H7 H 0 1 N N N -3.192 -8.566 34.315 -1.259 4.227 -1.013 H7 5G9 30 5G9 H8 H8 H 0 1 N N N 0.634 -7.297 32.877 0.181 0.306 -1.866 H8 5G9 31 5G9 H9 H9 H 0 1 N N N 0.184 -8.655 30.502 1.840 -3.332 0.196 H9 5G9 32 5G9 H10 H10 H 0 1 N N N 5.691 -6.654 30.213 1.948 2.531 -0.013 H10 5G9 33 5G9 H11 H11 H 0 1 N N N 7.265 -8.540 30.325 4.283 3.297 0.100 H11 5G9 34 # # 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 5G9 N3 C7 SING N N 1 5G9 S C7 SING Y N 2 5G9 S C6 SING Y N 3 5G9 C7 N2 DOUB Y N 4 5G9 C6 C5 SING N N 5 5G9 C6 C8 DOUB Y N 6 5G9 C2 C1 DOUB Y N 7 5G9 C2 C3 SING Y N 8 5G9 C1 N1 SING Y N 9 5G9 C1 C SING Y N 10 5G9 N1 C5 DOUB Y N 11 5G9 C3 C4 DOUB Y N 12 5G9 C5 C16 SING Y N 13 5G9 C N DOUB Y N 14 5G9 C C15 SING Y N 15 5G9 N2 C8 SING Y N 16 5G9 C4 N SING Y N 17 5G9 C16 C15 DOUB Y N 18 5G9 C8 C9 SING N N 19 5G9 C10 C9 DOUB Y N 20 5G9 C10 C11 SING Y N 21 5G9 C9 C14 SING Y N 22 5G9 CL C11 SING N N 23 5G9 C11 C12 DOUB Y N 24 5G9 C14 C13 DOUB Y N 25 5G9 C12 C13 SING Y N 26 5G9 N3 H1 SING N N 27 5G9 N3 H2 SING N N 28 5G9 C4 H3 SING N N 29 5G9 C10 H4 SING N N 30 5G9 C13 H5 SING N N 31 5G9 C15 H6 SING N N 32 5G9 C12 H7 SING N N 33 5G9 C14 H8 SING N N 34 5G9 C16 H9 SING N N 35 5G9 C2 H10 SING N N 36 5G9 C3 H11 SING N N 37 # # 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 5G9 SMILES ACDLabs 12.01 "n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4" 5G9 InChI InChI 1.03 "InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)" 5G9 InChIKey InChI 1.03 JVXFJMXCRSAZFH-UHFFFAOYSA-N 5G9 SMILES_CANONICAL CACTVS 3.385 "Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4" 5G9 SMILES CACTVS 3.385 "Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4" 5G9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4" 5G9 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4" # # 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 5G9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 5G9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5G9 "Create component" 2015-09-22 RCSB 5G9 "Modify synonyms" 2015-09-23 RCSB 5G9 "Initial release" 2015-09-30 RCSB 5G9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5G9 _pdbx_chem_comp_synonyms.name GW780159X _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##