data_S0C # _chem_comp.id S0C _chem_comp.name "2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-04-11 _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 210.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3WK5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0C C7 C7 C 0 1 Y N N -16.689 -7.106 61.408 4.444 0.362 0.257 C7 S0C 1 S0C C6 C6 C 0 1 Y N N -17.529 -6.021 61.337 4.192 -0.902 -0.087 C6 S0C 2 S0C C4 C4 C 0 1 Y N N -17.276 -7.004 63.544 2.229 0.569 0.119 C4 S0C 3 S0C C1 C1 C 0 1 N N N -17.411 -8.546 65.393 -0.132 0.538 -0.093 C1 S0C 4 S0C C14 C14 C 0 1 N N N -17.349 -10.493 69.875 -4.236 -1.263 0.577 C14 S0C 5 S0C C13 C13 C 0 1 N N N -17.908 -11.596 69.015 -4.978 -0.153 -0.189 C13 S0C 6 S0C C11 C11 C 0 1 N N N -16.832 -9.415 68.952 -2.784 -0.776 0.761 C11 S0C 7 S0C C12 C12 C 0 1 N N N -18.145 -11.015 67.651 -3.951 0.970 -0.443 C12 S0C 8 S0C C10 C10 C 0 1 N N N -17.227 -9.821 67.549 -2.579 0.251 -0.380 C10 S0C 9 S0C C9 C9 C 0 1 N N N -17.899 -8.675 66.812 -1.465 1.238 -0.027 C9 S0C 10 S0C N8 N8 N 0 1 Y N N -16.549 -7.656 62.657 3.374 1.126 0.363 N8 S0C 11 S0C N3 N3 N 0 1 N N N -17.401 -7.246 64.918 1.000 1.215 0.180 N3 S0C 12 S0C O2 O2 O 0 1 N N N -17.070 -9.526 64.753 -0.079 -0.636 -0.393 O2 S0C 13 S0C S5 S5 S 0 1 Y N N -18.165 -5.681 62.893 2.450 -1.079 -0.279 S5 S0C 14 S0C H1 H1 H 0 1 N N N -16.176 -7.498 60.542 5.444 0.729 0.439 H1 S0C 15 S0C H2 H2 H 0 1 N N N -17.754 -5.467 60.438 4.928 -1.681 -0.225 H2 S0C 16 S0C H3 H3 H 0 1 N N N -16.528 -10.881 70.496 -4.703 -1.422 1.548 H3 S0C 17 S0C H4 H4 H 0 1 N N N -18.139 -10.085 70.523 -4.250 -2.188 0.000 H4 S0C 18 S0C H5 H5 H 0 1 N N N -18.855 -11.962 69.439 -5.351 -0.540 -1.138 H5 S0C 19 S0C H6 H6 H 0 1 N N N -17.189 -12.426 68.952 -5.806 0.225 0.410 H6 S0C 20 S0C H7 H7 H 0 1 N N N -15.737 -9.340 69.031 -2.663 -0.297 1.733 H7 S0C 21 S0C H8 H8 H 0 1 N N N -17.285 -8.446 69.209 -2.087 -1.608 0.658 H8 S0C 22 S0C H9 H9 H 0 1 N N N -19.194 -10.702 67.545 -4.105 1.412 -1.428 H9 S0C 23 S0C H10 H10 H 0 1 N N N -17.902 -11.753 66.872 -4.020 1.732 0.332 H10 S0C 24 S0C H11 H11 H 0 1 N N N -16.322 -10.114 66.996 -2.364 -0.256 -1.321 H11 S0C 25 S0C H12 H12 H 0 1 N N N -17.686 -7.737 67.346 -1.625 1.621 0.981 H12 S0C 26 S0C H13 H13 H 0 1 N N N -18.985 -8.851 66.798 -1.476 2.066 -0.736 H13 S0C 27 S0C H14 H14 H 0 1 N N N -17.483 -6.480 65.555 0.957 2.155 0.420 H14 S0C 28 # 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 S0C C6 C7 DOUB Y N 1 S0C C6 S5 SING Y N 2 S0C C7 N8 SING Y N 3 S0C N8 C4 DOUB Y N 4 S0C S5 C4 SING Y N 5 S0C C4 N3 SING N N 6 S0C O2 C1 DOUB N N 7 S0C N3 C1 SING N N 8 S0C C1 C9 SING N N 9 S0C C9 C10 SING N N 10 S0C C10 C12 SING N N 11 S0C C10 C11 SING N N 12 S0C C12 C13 SING N N 13 S0C C11 C14 SING N N 14 S0C C13 C14 SING N N 15 S0C C7 H1 SING N N 16 S0C C6 H2 SING N N 17 S0C C14 H3 SING N N 18 S0C C14 H4 SING N N 19 S0C C13 H5 SING N N 20 S0C C13 H6 SING N N 21 S0C C11 H7 SING N N 22 S0C C11 H8 SING N N 23 S0C C12 H9 SING N N 24 S0C C12 H10 SING N N 25 S0C C10 H11 SING N N 26 S0C C9 H12 SING N N 27 S0C C9 H13 SING N N 28 S0C N3 H14 SING N N 29 # 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 S0C SMILES ACDLabs 12.01 "O=C(Nc1nccs1)CC2CCCC2" S0C InChI InChI 1.03 "InChI=1S/C10H14N2OS/c13-9(7-8-3-1-2-4-8)12-10-11-5-6-14-10/h5-6,8H,1-4,7H2,(H,11,12,13)" S0C InChIKey InChI 1.03 VVQKQIRCLCVCAT-UHFFFAOYSA-N S0C SMILES_CANONICAL CACTVS 3.385 "O=C(CC1CCCC1)Nc2sccn2" S0C SMILES CACTVS 3.385 "O=C(CC1CCCC1)Nc2sccn2" S0C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc(n1)NC(=O)CC2CCCC2" S0C SMILES "OpenEye OEToolkits" 1.7.6 "c1csc(n1)NC(=O)CC2CCCC2" # 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 S0C "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide" S0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-cyclopentyl-N-(1,3-thiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0C "Create component" 2013-11-06 PDBJ S0C "Other modification" 2014-04-07 PDBJ S0C "Initial release" 2014-04-16 RCSB #