data_CCO
# 
_chem_comp.id                                    CCO 
_chem_comp.name                                  CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-26 
_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                        270.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CCO 
_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        1I48 
_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 
CCO C1   C1   C  0 1 Y N N 133.300 2.563 186.330 -0.734 -0.000 -2.121 C1   CCO 1  
CCO C2   C2   C  0 1 Y N N 134.120 1.405 186.476 -1.955 -0.000 -2.791 C2   CCO 2  
CCO C3   C3   C  0 1 Y N N 135.019 1.013 185.447 -1.983 -0.000 -4.171 C3   CCO 3  
CCO C4   C4   C  0 1 Y N N 135.106 1.780 184.257 -0.801 -0.000 -4.889 C4   CCO 4  
CCO C5   C5   C  0 1 Y N N 134.292 2.937 184.103 0.415  -0.001 -4.229 C5   CCO 5  
CCO C6   C6   C  0 1 Y N N 133.390 3.331 185.134 0.453  0.005  -2.848 C6   CCO 6  
CCO CL5  CL5  CL 0 0 N N N 134.406 3.884 182.632 1.894  -0.002 -5.137 CL5  CCO 7  
CCO O1   O1   O  0 1 Y N N 131.141 4.213 188.898 -1.373 -0.000 1.320  O1   CCO 8  
CCO C2A  C2A  C  0 1 Y N N 130.966 2.861 189.082 -0.033 0.000  1.381  C2A  CCO 9  
CCO S3   S3   S  0 1 N N N 129.906 2.169 190.324 0.949  0.000  2.843  S3   CCO 10 
CCO N3   N3   N  0 1 Y N N 131.684 2.120 188.222 0.407  0.006  0.136  N3   CCO 11 
CCO C1A  C1A  C  0 1 Y N N 132.367 2.956 187.429 -0.699 -0.000 -0.637 C1A  CCO 12 
CCO N2   N2   N  0 1 Y N N 132.054 4.209 187.818 -1.734 -0.000 0.162  N2   CCO 13 
CCO C1B  C1B  C  0 1 N N N 128.598 3.449 190.356 -0.353 -0.000 4.099  C1B  CCO 14 
CCO C    C    C  0 1 N N N 127.684 3.401 189.150 0.270  -0.000 5.471  C    CCO 15 
CCO O2   O2   O  0 1 N N N 127.190 4.493 188.760 -0.510 -0.001 6.563  O2   CCO 16 
CCO O3   O3   O  0 1 N N N 127.433 2.299 188.593 1.472  0.000  5.587  O3   CCO 17 
CCO HC2  HC2  H  0 1 N N N 134.058 0.803 187.398 -2.879 -0.000 -2.232 HC2  CCO 18 
CCO HC3  HC3  H  0 1 N N N 135.647 0.115 185.571 -2.929 -0.000 -4.691 HC3  CCO 19 
CCO HC4  HC4  H  0 1 N N N 135.802 1.478 183.456 -0.827 -0.001 -5.969 HC4  CCO 20 
CCO HC6  HC6  H  0 1 N N N 132.762 4.229 185.006 1.403  0.005  -2.333 HC6  CCO 21 
CCO H1B1 1H1B H  0 0 N N N 128.009 3.390 191.301 -0.971 -0.891 3.981  H1B1 CCO 22 
CCO H1B2 2H1B H  0 0 N N N 129.040 4.465 190.477 -0.972 0.888  3.981  H1B2 CCO 23 
CCO HO2  HO2  H  0 1 N N N 126.616 4.462 188.003 -0.109 -0.001 7.443  HO2  CCO 24 
# 
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 
CCO C1  C2   DOUB Y N 1  
CCO C1  C6   SING Y N 2  
CCO C1  C1A  SING N N 3  
CCO C2  C3   SING Y N 4  
CCO C2  HC2  SING N N 5  
CCO C3  C4   DOUB Y N 6  
CCO C3  HC3  SING N N 7  
CCO C4  C5   SING Y N 8  
CCO C4  HC4  SING N N 9  
CCO C5  C6   DOUB Y N 10 
CCO C5  CL5  SING N N 11 
CCO C6  HC6  SING N N 12 
CCO O1  C2A  SING Y N 13 
CCO O1  N2   SING Y N 14 
CCO C2A S3   SING N N 15 
CCO C2A N3   DOUB Y N 16 
CCO S3  C1B  SING N N 17 
CCO N3  C1A  SING Y N 18 
CCO C1A N2   DOUB Y N 19 
CCO C1B C    SING N N 20 
CCO C1B H1B1 SING N N 21 
CCO C1B H1B2 SING N N 22 
CCO C   O2   SING N N 23 
CCO C   O3   DOUB N N 24 
CCO O2  HO2  SING N N 25 
# 
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 
CCO SMILES           ACDLabs              10.04 Clc1cccc(c1)c2nc(SCC(=O)O)on2                                                                  
CCO InChI            InChI                1.02b InChI=1/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)/f/h14H 
CCO InChIKey         InChI                1.02b BGDMJXZYDKFEGJ-YHMJCDSICU                                                                      
CCO SMILES_CANONICAL CACTVS               3.341 OC(=O)CSc1onc(n1)c2cccc(Cl)c2                                                                  
CCO SMILES           CACTVS               3.341 OC(=O)CSc1onc(n1)c2cccc(Cl)c2                                                                  
CCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O                                                                
CCO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O                                                                
# 
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 
CCO "SYSTEMATIC NAME" ACDLabs              10.04 "{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid"     
CCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanoic acid" 
# 
