data_Z60 # _chem_comp.id Z60 _chem_comp.name "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Cl N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-13 _chem_comp.pdbx_modified_date 2012-10-26 _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 299.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z60 _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 3S00 _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 Z60 CL CL CL 0 0 N N N -81.281 99.250 -57.338 -4.713 2.288 0.007 CL Z60 1 Z60 N1 N1 N 0 1 Y N N -78.042 104.111 -64.190 2.663 -1.136 -0.078 N1 Z60 2 Z60 C2 C2 C 0 1 Y N N -78.968 104.198 -63.186 1.613 -1.925 -0.026 C2 Z60 3 Z60 N3 N3 N 0 1 N N N -79.386 105.466 -63.049 1.706 -3.308 0.015 N3 Z60 4 Z60 C4 C4 C 0 1 Y N N -79.322 103.069 -62.495 0.412 -1.247 -0.015 C4 Z60 5 Z60 C5 C5 C 0 1 N N N -80.271 102.945 -61.396 -0.873 -1.831 0.037 C5 Z60 6 Z60 C6 C6 C 0 1 Y N N -80.450 101.654 -60.668 -2.068 -0.978 0.042 C6 Z60 7 Z60 O7 O7 O 0 1 N N N -80.912 103.951 -61.051 -0.990 -3.045 0.078 O7 Z60 8 Z60 S8 S8 S 0 1 Y N N -78.425 101.779 -63.150 0.767 0.477 -0.078 S8 Z60 9 Z60 C9 C9 C 0 1 Y N N -77.655 102.853 -64.283 2.444 0.147 -0.112 C9 Z60 10 Z60 N10 N10 N 0 1 N N N -76.725 102.473 -65.199 3.429 1.107 -0.167 N10 Z60 11 Z60 C11 C11 C 0 1 N N N -76.314 101.090 -65.415 4.839 0.710 -0.192 C11 Z60 12 Z60 C12 C12 C 0 1 N N N -74.971 101.027 -66.149 5.707 1.940 -0.252 C12 Z60 13 Z60 C13 C13 C 0 1 N N N -74.537 99.591 -66.382 6.640 2.128 0.647 C13 Z60 14 Z60 S14 S14 S 0 1 Y N N -80.851 101.708 -58.980 -2.066 0.780 -0.014 S14 Z60 15 Z60 C15 C15 C 0 1 Y N N -80.900 100.017 -58.858 -3.770 0.830 0.029 C15 Z60 16 Z60 C16 C16 C 0 1 Y N N -80.622 99.388 -60.039 -4.285 -0.405 0.082 C16 Z60 17 Z60 C17 C17 C 0 1 Y N N -80.360 100.329 -61.094 -3.358 -1.422 0.085 C17 Z60 18 Z60 H1N3 H1N3 H 0 0 N N N -78.918 106.046 -63.716 2.576 -3.737 0.005 H1N3 Z60 19 Z60 H2N3 H2N3 H 0 0 N N N -80.373 105.510 -63.203 0.900 -3.847 0.053 H2N3 Z60 20 Z60 HN10 HN10 H 0 0 N N N -77.093 102.773 -66.079 3.190 2.047 -0.190 HN10 Z60 21 Z60 H111 H111 H 0 0 N N N -76.213 100.590 -64.440 5.073 0.144 0.710 H111 Z60 22 Z60 H211 H211 H 0 0 N N N -77.077 100.580 -66.021 5.026 0.090 -1.069 H211 Z60 23 Z60 H112 H112 H 0 0 N N N -74.406 101.893 -66.461 5.559 2.667 -1.038 H112 Z60 24 Z60 H113 H113 H 0 0 N N N -73.607 99.384 -66.890 7.262 3.010 0.604 H113 Z60 25 Z60 H213 H213 H 0 0 N N N -75.159 98.777 -66.040 6.787 1.401 1.433 H213 Z60 26 Z60 H16 H16 H 0 1 N N N -80.602 98.316 -60.164 -5.348 -0.589 0.116 H16 Z60 27 Z60 H17 H17 H 0 1 N N N -80.120 100.041 -62.107 -3.625 -2.468 0.119 H17 Z60 28 # 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 Z60 N1 C2 SING Y N 1 Z60 C2 N3 SING N N 2 Z60 C2 C4 DOUB Y N 3 Z60 N3 H1N3 SING N N 4 Z60 N3 H2N3 SING N N 5 Z60 C4 C5 SING N N 6 Z60 C5 O7 DOUB N N 7 Z60 C5 C6 SING N N 8 Z60 C6 S14 SING Y N 9 Z60 S8 C4 SING Y N 10 Z60 C9 N1 DOUB Y N 11 Z60 C9 S8 SING Y N 12 Z60 N10 C9 SING N N 13 Z60 N10 HN10 SING N N 14 Z60 C11 N10 SING N N 15 Z60 C11 H111 SING N N 16 Z60 C11 H211 SING N N 17 Z60 C12 C11 SING N N 18 Z60 C12 H112 SING N N 19 Z60 C13 C12 DOUB N N 20 Z60 C13 H113 SING N N 21 Z60 C13 H213 SING N N 22 Z60 S14 C15 SING Y N 23 Z60 C15 CL SING N N 24 Z60 C16 C15 DOUB Y N 25 Z60 C16 H16 SING N N 26 Z60 C17 C6 DOUB Y N 27 Z60 C17 C16 SING Y N 28 Z60 C17 H17 SING N N 29 # 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 Z60 SMILES ACDLabs 12.01 "Clc1sc(cc1)C(=O)c2sc(nc2N)NC\C=C" Z60 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2" Z60 SMILES CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2" Z60 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C=CCNc1nc(c(s1)C(=O)c2ccc(s2)Cl)N" Z60 SMILES "OpenEye OEToolkits" 1.7.2 "C=CCNc1nc(c(s1)C(=O)c2ccc(s2)Cl)N" Z60 InChI InChI 1.03 "InChI=1S/C11H10ClN3OS2/c1-2-5-14-11-15-10(13)9(18-11)8(16)6-3-4-7(12)17-6/h2-4H,1,5,13H2,(H,14,15)" Z60 InChIKey InChI 1.03 KOFQZAVTXLVRJI-UHFFFAOYSA-N # 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 Z60 "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone" Z60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(5-chloranylthiophen-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z60 "Create component" 2011-05-13 RCSB Z60 "Modify descriptor" 2011-06-04 RCSB Z60 "Initial release" 2012-10-26 RCSB #