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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h12-13H 
CT0 InChIKey         InChI                1.02b BJHPYHUDDCVBNG-BAINRFMOCR                                                                                    
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                                                                                 
# 
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" 
# 
