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 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 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 Y 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 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" CCO InChI InChI 1.03 "InChI=1S/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)" CCO InChIKey InChI 1.03 BGDMJXZYDKFEGJ-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CCO "Create component" 2001-02-26 RCSB CCO "Modify aromatic_flag" 2011-06-04 RCSB CCO "Modify descriptor" 2011-06-04 RCSB #