data_UC3 # _chem_comp.id UC3 _chem_comp.name "1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 Cl N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms UC38 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 315.816 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UC3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RT6 _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 UC3 C C C 0 1 N N N -0.023 -35.675 21.039 0.545 -0.196 2.673 C UC3 1 UC3 S S S 0 1 N N N 0.911 -35.943 19.651 -0.468 0.975 1.945 S UC3 2 UC3 N N N 0 1 N N N -1.107 -34.763 21.010 1.526 -0.778 1.955 N UC3 3 UC3 C1 C1 C 0 1 Y N N -1.958 -34.293 22.090 1.639 -0.516 0.584 C1 UC3 4 UC3 C2 C2 C 0 1 Y N N -1.510 -34.323 23.431 0.503 -0.463 -0.206 C2 UC3 5 UC3 C3 C3 C 0 1 Y N N -2.321 -33.867 24.481 0.620 -0.196 -1.571 C3 UC3 6 UC3 C4 C4 C 0 1 Y N N -3.616 -33.380 24.182 1.885 0.003 -2.132 C4 UC3 7 UC3 CL4 CL4 CL 0 0 N N N -4.698 -32.853 25.473 2.040 0.328 -3.830 CL4 UC3 8 UC3 C5 C5 C 0 1 Y N N -4.073 -33.334 22.852 3.011 -0.057 -1.334 C5 UC3 9 UC3 C6 C6 C 0 1 Y N N -3.251 -33.792 21.813 2.892 -0.316 0.017 C6 UC3 10 UC3 CA CA C 0 1 N N N -1.743 -33.935 25.908 -0.585 -0.132 -2.420 CA UC3 11 UC3 OB OB O 0 1 N N N -1.476 -32.678 26.419 -1.802 -0.326 -1.877 OB UC3 12 UC3 OA OA O 0 1 N N N -1.540 -34.966 26.526 -0.480 0.095 -3.609 OA UC3 13 UC3 CC CC C 0 1 N N N -0.146 -32.559 26.963 -2.989 -0.263 -2.711 CC UC3 14 UC3 CD CD C 0 1 N N N 0.427 -31.198 26.532 -4.065 -1.186 -2.138 CD UC3 15 UC3 CE CE C 0 1 N N N -0.230 -32.681 28.492 -3.514 1.173 -2.743 CE UC3 16 UC3 OF OF O 0 1 N N N 0.122 -36.258 22.285 0.363 -0.536 3.964 OF UC3 17 UC3 CG CG C 0 1 N N N 1.438 -36.203 22.902 -0.693 0.090 4.738 CG UC3 18 UC3 CH CH C 0 1 N N N 1.386 -36.967 24.249 -1.191 -0.885 5.806 CH UC3 19 UC3 CI CI C 0 1 N N N 2.475 -36.822 21.928 -0.150 1.351 5.413 CI UC3 20 UC3 HN HN H 0 1 N N N -1.302 -34.392 20.080 2.153 -1.379 2.387 HN UC3 21 UC3 H2 H2 H 0 1 N N N -0.504 -34.711 23.663 -0.470 -0.620 0.233 H2 UC3 22 UC3 H5 H5 H 0 1 N N N -5.077 -32.938 22.623 3.987 0.098 -1.769 H5 UC3 23 UC3 H6 H6 H 0 1 N N N -3.622 -33.758 20.775 3.777 -0.362 0.635 H6 UC3 24 UC3 HC HC H 0 1 N N N 0.527 -33.364 26.586 -2.738 -0.580 -3.723 HC UC3 25 UC3 HD1 1HD H 0 1 N N N 1.455 -31.106 26.952 -4.956 -1.139 -2.765 HD1 UC3 26 UC3 HD2 2HD H 0 1 N N N 0.398 -31.049 25.427 -3.691 -2.210 -2.116 HD2 UC3 27 UC3 HD3 3HD H 0 1 N N N -0.232 -30.344 26.815 -4.316 -0.868 -1.126 HD3 UC3 28 UC3 HE1 1HE H 0 1 N N N 0.798 -32.589 28.912 -3.764 1.491 -1.731 HE1 UC3 29 UC3 HE2 2HE H 0 1 N N N -0.942 -31.949 28.940 -2.747 1.831 -3.152 HE2 UC3 30 UC3 HE3 3HE H 0 1 N N N -0.743 -33.615 28.818 -4.404 1.221 -3.370 HE3 UC3 31 UC3 HG HG H 0 1 N N N 1.743 -35.150 23.108 -1.517 0.358 4.077 HG UC3 32 UC3 HH1 1HH H 0 1 N N N 2.394 -36.924 24.722 -1.984 -0.414 6.387 HH1 UC3 33 UC3 HH2 2HH H 0 1 N N N 0.582 -36.589 24.923 -1.577 -1.783 5.325 HH2 UC3 34 UC3 HH3 3HH H 0 1 N N N 1.011 -38.011 24.133 -0.366 -1.152 6.467 HH3 UC3 35 UC3 HI1 1HI H 0 1 N N N 3.483 -36.779 22.401 0.674 1.084 6.074 HI1 UC3 36 UC3 HI2 2HI H 0 1 N N N 2.197 -37.853 21.610 0.204 2.047 4.652 HI2 UC3 37 UC3 HI3 3HI H 0 1 N N N 2.455 -36.339 20.923 -0.943 1.822 5.994 HI3 UC3 38 # # 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 UC3 C S DOUB N N 1 UC3 C N SING N N 2 UC3 C OF SING N N 3 UC3 N C1 SING N N 4 UC3 N HN SING N N 5 UC3 C1 C2 DOUB Y N 6 UC3 C1 C6 SING Y N 7 UC3 C2 C3 SING Y N 8 UC3 C2 H2 SING N N 9 UC3 C3 C4 DOUB Y N 10 UC3 C3 CA SING N N 11 UC3 C4 CL4 SING N N 12 UC3 C4 C5 SING Y N 13 UC3 C5 C6 DOUB Y N 14 UC3 C5 H5 SING N N 15 UC3 C6 H6 SING N N 16 UC3 CA OB SING N N 17 UC3 CA OA DOUB N N 18 UC3 OB CC SING N N 19 UC3 CC CD SING N N 20 UC3 CC CE SING N N 21 UC3 CC HC SING N N 22 UC3 CD HD1 SING N N 23 UC3 CD HD2 SING N N 24 UC3 CD HD3 SING N N 25 UC3 CE HE1 SING N N 26 UC3 CE HE2 SING N N 27 UC3 CE HE3 SING N N 28 UC3 OF CG SING N N 29 UC3 CG CH SING N N 30 UC3 CG CI SING N N 31 UC3 CG HG SING N N 32 UC3 CH HH1 SING N N 33 UC3 CH HH2 SING N N 34 UC3 CH HH3 SING N N 35 UC3 CI HI1 SING N N 36 UC3 CI HI2 SING N N 37 UC3 CI HI3 SING N N 38 # # 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 UC3 SMILES ACDLabs 10.04 "O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C" UC3 SMILES_CANONICAL CACTVS 3.341 "CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C" UC3 SMILES CACTVS 3.341 "CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C" UC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C" UC3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C" UC3 InChI InChI 1.03 "InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)" UC3 InChIKey InChI 1.03 AXTNFJKQZPETJA-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 UC3 "SYSTEMATIC NAME" ACDLabs 10.04 "1-methylethyl 2-chloro-5-{[(1-methylethoxy)carbonothioyl]amino}benzoate" UC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UC3 "Create component" 1999-07-08 RCSB UC3 "Modify descriptor" 2011-06-04 RCSB UC3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UC3 _pdbx_chem_comp_synonyms.name UC38 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##