data_CT0 # _chem_comp.id CT0 _chem_comp.name "N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 239.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CT0 _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 2EVO _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 CT0 O O O 0 1 N N N 8.148 -0.244 73.821 -0.525 1.299 0.009 O CT0 1 CT0 C1 C1 C 0 1 N N N 8.305 -0.457 72.599 -0.390 0.100 -0.123 C1 CT0 2 CT0 N2 N2 N 0 1 N N N 9.215 0.270 71.847 -1.472 -0.702 -0.141 N2 CT0 3 CT0 C3 C3 C 0 1 Y N N 9.989 1.254 72.370 -2.742 -0.158 -0.007 C3 CT0 4 CT0 N N N 0 1 Y N N 10.882 1.986 71.698 -3.089 1.105 0.150 N CT0 5 CT0 S S S 0 1 Y N N 10.010 1.781 73.960 -4.279 -0.964 0.002 S CT0 6 CT0 C5 C5 C 0 1 Y N N 11.168 2.965 73.820 -5.301 0.486 0.214 C5 CT0 7 CT0 C4 C4 C 0 1 Y N N 11.557 2.952 72.488 -4.355 1.457 0.257 C4 CT0 8 CT0 O2 O2 O 0 1 N N N 7.644 -1.726 70.717 1.111 -1.685 -0.399 O2 CT0 9 CT0 C6 C6 C 0 1 N N N 7.494 -1.510 71.934 0.976 -0.486 -0.267 C6 CT0 10 CT0 N7 N7 N 0 1 N N N 6.589 -2.228 72.677 2.059 0.317 -0.255 N7 CT0 11 CT0 C8 C8 C 0 1 N N N 5.752 -3.280 72.074 3.398 -0.258 -0.402 C8 CT0 12 CT0 C9 C9 C 0 1 N N N 6.067 -4.738 72.458 4.364 0.796 -0.972 C9 CT0 13 CT0 C10 C10 C 0 1 N N N 4.249 -3.210 72.385 3.954 -0.663 0.979 C10 CT0 14 CT0 C11 C11 C 0 1 N N N 4.090 -3.981 73.704 5.463 -0.324 0.896 C11 CT0 15 CT0 C12 C12 C 0 1 N N N 5.270 -4.971 73.757 5.473 0.994 0.082 C12 CT0 16 CT0 HN2 HN2 H 0 1 N N N 9.305 0.059 70.874 -1.364 -1.661 -0.246 HN2 CT0 17 CT0 H5 H5 H 0 1 N N N 11.540 3.610 74.602 -6.376 0.567 0.288 H5 CT0 18 CT0 H4 H4 H 0 1 N N N 12.307 3.618 72.088 -4.632 2.493 0.381 H4 CT0 19 CT0 HN7 HN7 H 0 1 N N N 6.496 -2.032 73.653 1.951 1.275 -0.149 HN7 CT0 20 CT0 H8 H8 H 0 1 N N N 6.002 -3.053 71.027 3.362 -1.126 -1.060 H8 CT0 21 CT0 H91 1H9 H 0 1 N N N 7.145 -4.911 72.592 4.797 0.439 -1.906 H91 CT0 22 CT0 H92 2H9 H 0 1 N N N 5.752 -5.435 71.667 3.836 1.735 -1.139 H92 CT0 23 CT0 H101 1H10 H 0 0 N N N 3.638 -3.639 71.577 3.475 -0.083 1.768 H101 CT0 24 CT0 H102 2H10 H 0 0 N N N 3.914 -2.168 72.492 3.811 -1.730 1.150 H102 CT0 25 CT0 H111 1H11 H 0 0 N N N 3.123 -4.503 73.751 6.006 -1.107 0.369 H111 CT0 26 CT0 H112 2H11 H 0 0 N N N 4.120 -3.294 74.562 5.879 -0.166 1.891 H112 CT0 27 CT0 H121 1H12 H 0 0 N N N 5.894 -4.810 74.649 6.439 1.136 -0.402 H121 CT0 28 CT0 H122 2H12 H 0 0 N N N 4.907 -6.008 73.811 5.239 1.842 0.727 H122 CT0 29 # 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 CT0 O C1 DOUB N N 1 CT0 C1 N2 SING N N 2 CT0 C1 C6 SING N N 3 CT0 N2 C3 SING N N 4 CT0 N2 HN2 SING N N 5 CT0 C3 N DOUB Y N 6 CT0 C3 S SING Y N 7 CT0 N C4 SING Y N 8 CT0 S C5 SING Y N 9 CT0 C5 C4 DOUB Y N 10 CT0 C5 H5 SING N N 11 CT0 C4 H4 SING N N 12 CT0 O2 C6 DOUB N N 13 CT0 C6 N7 SING N N 14 CT0 N7 C8 SING N N 15 CT0 N7 HN7 SING N N 16 CT0 C8 C9 SING N N 17 CT0 C8 C10 SING N N 18 CT0 C8 H8 SING N N 19 CT0 C9 C12 SING N N 20 CT0 C9 H91 SING N N 21 CT0 C9 H92 SING N N 22 CT0 C10 C11 SING N N 23 CT0 C10 H101 SING N N 24 CT0 C10 H102 SING N N 25 CT0 C11 C12 SING N N 26 CT0 C11 H111 SING N N 27 CT0 C11 H112 SING N N 28 CT0 C12 H121 SING N N 29 CT0 C12 H122 SING N N 30 # 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 CT0 SMILES ACDLabs 10.04 "O=C(C(=O)NC1CCCC1)Nc2nccs2" CT0 SMILES_CANONICAL CACTVS 3.341 "O=C(NC1CCCC1)C(=O)Nc2sccn2" CT0 SMILES CACTVS 3.341 "O=C(NC1CCCC1)C(=O)Nc2sccn2" CT0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1csc(n1)NC(=O)C(=O)NC2CCCC2" CT0 SMILES "OpenEye OEToolkits" 1.5.0 "c1csc(n1)NC(=O)C(=O)NC2CCCC2" CT0 InChI InChI 1.03 "InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)" CT0 InChIKey InChI 1.03 BJHPYHUDDCVBNG-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 CT0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopentyl-N'-1,3-thiazol-2-ylethanediamide" CT0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CT0 "Create component" 2005-11-08 RCSB CT0 "Modify descriptor" 2011-06-04 RCSB #