data_5GB # _chem_comp.id 5GB _chem_comp.name "4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2015-09-25 _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 318.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GB _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 5DVT _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 5GB N1 N1 N 0 1 Y N N 3.817 -6.895 30.596 -1.044 0.190 0.071 N1 5GB 1 5GB N3 N2 N 0 1 N N N 0.507 -2.702 29.113 4.884 1.997 0.000 N3 5GB 2 5GB C4 C1 C 0 1 Y N N 6.494 -9.981 30.817 -5.104 0.326 0.175 C4 5GB 3 5GB C5 C2 C 0 1 Y N N 2.527 -7.205 30.592 -0.349 1.315 0.041 C5 5GB 4 5GB C6 C3 C 0 1 Y N N 1.673 -6.019 30.426 1.121 1.255 0.003 C6 5GB 5 5GB C7 C4 C 0 1 Y N N 0.748 -3.888 29.678 3.566 1.583 -0.017 C7 5GB 6 5GB C8 C5 C 0 1 Y N N 0.457 -5.679 30.961 1.880 0.119 -0.140 C8 5GB 7 5GB C10 C6 C 0 1 Y N N -1.709 -6.428 31.911 1.791 -2.291 0.487 C10 5GB 8 5GB C13 C7 C 0 1 Y N N -0.434 -7.779 33.953 -0.289 -2.723 -1.297 C13 5GB 9 5GB C15 C8 C 0 1 Y N N 0.314 -7.126 32.992 0.251 -1.459 -1.173 C15 5GB 10 5GB C17 C9 C 0 1 Y N N 2.029 -8.508 30.682 -0.989 2.571 0.044 C17 5GB 11 5GB S S1 S 0 1 Y N N 2.217 -4.762 29.335 2.220 2.626 0.124 S 5GB 12 5GB N2 N3 N 0 1 Y N N -0.066 -4.474 30.523 3.183 0.351 -0.143 N2 5GB 13 5GB C9 C10 C 0 1 Y N N -0.320 -6.440 31.962 1.297 -1.235 -0.278 C9 5GB 14 5GB C12 C11 C 0 1 Y N N -1.816 -7.745 33.894 0.206 -3.767 -0.536 C12 5GB 15 5GB C11 C12 C 0 1 Y N N -2.475 -7.065 32.878 1.243 -3.551 0.354 C11 5GB 16 5GB C14 C13 C 0 1 N N N -3.979 -6.974 32.857 1.775 -4.693 1.180 C14 5GB 17 5GB C16 C14 C 0 1 Y N N 2.916 -9.534 30.764 -2.347 2.639 0.079 C16 5GB 18 5GB C C15 C 0 1 Y N N 4.300 -9.264 30.760 -3.081 1.433 0.111 C 5GB 19 5GB C1 C16 C 0 1 Y N N 4.721 -7.923 30.677 -2.379 0.203 0.106 C1 5GB 20 5GB C2 C17 C 0 1 Y N N 6.106 -7.649 30.667 -3.116 -0.998 0.138 C2 5GB 21 5GB C3 C18 C 0 1 Y N N 6.990 -8.682 30.732 -4.479 -0.919 0.172 C3 5GB 22 5GB N N4 N 0 1 Y N N 5.203 -10.294 30.833 -4.415 1.441 0.146 N 5GB 23 5GB H1 H1 H 0 1 N N N 1.271 -2.455 28.517 5.597 1.346 -0.087 H1 5GB 24 5GB H2 H2 H 0 1 N N N -0.333 -2.754 28.574 5.095 2.938 0.099 H2 5GB 25 5GB H3 H3 H 0 1 N N N 7.208 -10.789 30.874 -6.182 0.373 0.203 H3 5GB 26 5GB H4 H4 H 0 1 N N N -2.203 -5.912 31.101 2.604 -2.125 1.178 H4 5GB 27 5GB H5 H5 H 0 1 N N N 0.060 -8.316 34.750 -1.099 -2.897 -1.989 H5 5GB 28 5GB H6 H6 H 0 1 N N N 1.393 -7.148 33.041 -0.136 -0.645 -1.769 H6 5GB 29 5GB H7 H7 H 0 1 N N N 0.965 -8.695 30.686 -0.402 3.477 0.020 H7 5GB 30 5GB H8 H8 H 0 1 N N N -2.392 -8.256 34.651 -0.220 -4.754 -0.636 H8 5GB 31 5GB H9 H9 H 0 1 N N N -4.390 -7.814 32.277 1.224 -4.751 2.119 H9 5GB 32 5GB H10 H10 H 0 1 N N N -4.363 -7.017 33.887 1.654 -5.627 0.630 H10 5GB 33 5GB H11 H11 H 0 1 N N N -4.282 -6.024 32.392 2.832 -4.529 1.389 H11 5GB 34 5GB H12 H12 H 0 1 N N N 2.562 -10.552 30.832 -2.852 3.594 0.083 H12 5GB 35 5GB H13 H13 H 0 1 N N N 6.460 -6.630 30.608 -2.616 -1.956 0.135 H13 5GB 36 5GB H14 H14 H 0 1 N N N 8.054 -8.498 30.718 -5.072 -1.821 0.197 H14 5GB 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 5GB N3 C7 SING N N 1 5GB S C7 SING Y N 2 5GB S C6 SING Y N 3 5GB C7 N2 DOUB Y N 4 5GB C6 C5 SING N N 5 5GB C6 C8 DOUB Y N 6 5GB N2 C8 SING Y N 7 5GB C5 N1 DOUB Y N 8 5GB C5 C17 SING Y N 9 5GB N1 C1 SING Y N 10 5GB C2 C1 DOUB Y N 11 5GB C2 C3 SING Y N 12 5GB C1 C SING Y N 13 5GB C17 C16 DOUB Y N 14 5GB C3 C4 DOUB Y N 15 5GB C C16 SING Y N 16 5GB C N DOUB Y N 17 5GB C4 N SING Y N 18 5GB C8 C9 SING N N 19 5GB C10 C9 DOUB Y N 20 5GB C10 C11 SING Y N 21 5GB C9 C15 SING Y N 22 5GB C14 C11 SING N N 23 5GB C11 C12 DOUB Y N 24 5GB C15 C13 DOUB Y N 25 5GB C12 C13 SING Y N 26 5GB N3 H1 SING N N 27 5GB N3 H2 SING N N 28 5GB C4 H3 SING N N 29 5GB C10 H4 SING N N 30 5GB C13 H5 SING N N 31 5GB C15 H6 SING N N 32 5GB C17 H7 SING N N 33 5GB C12 H8 SING N N 34 5GB C14 H9 SING N N 35 5GB C14 H10 SING N N 36 5GB C14 H11 SING N N 37 5GB C16 H12 SING N N 38 5GB C2 H13 SING N N 39 5GB C3 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 5GB SMILES ACDLabs 12.01 "n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4" 5GB InChI InChI 1.03 "InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)" 5GB InChIKey InChI 1.03 DKLCXLVLUXDLJI-UHFFFAOYSA-N 5GB SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3" 5GB SMILES CACTVS 3.385 "Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3" 5GB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)c2c(sc(n2)N)c3ccc4c(n3)cccn4" 5GB SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)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 5GB "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 5GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-methylphenyl)-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 5GB "Create component" 2015-09-22 RCSB 5GB "Initial release" 2015-09-30 RCSB #