data_C5C # _chem_comp.id C5C _chem_comp.name "S-CYCLOPENTYL THIOCYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O2 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 221.340 _chem_comp.one_letter_code C _chem_comp.three_letter_code C5C _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 1A3V _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 C5C N N N 0 1 N N N 12.856 20.670 16.385 2.267 -0.622 -2.286 N C5C 1 C5C CA CA C 0 1 N N R 14.079 21.243 15.802 0.880 -0.430 -1.839 CA C5C 2 C5C C C C 0 1 N N N 14.869 21.985 16.848 -0.026 -0.344 -3.040 C C5C 3 C5C O O O 0 1 N N N 14.365 22.274 17.934 0.391 0.102 -4.082 O C5C 4 C5C CB CB C 0 1 N N N 13.747 22.239 14.681 0.779 0.863 -1.029 CB C5C 5 C5C SG SG S 0 1 N N N 12.698 23.604 15.278 -0.938 1.116 -0.506 SG C5C 6 C5C SD SD S 0 1 N N N 12.237 24.691 13.618 -1.162 -0.475 0.764 SD C5C 7 C5C C1 C1 C 0 1 N N N 10.613 24.049 13.069 -0.632 0.288 2.322 C1 C5C 8 C5C C2 C2 C 0 1 N N N 10.661 22.646 12.482 -0.713 -0.736 3.466 C2 C5C 9 C5C C3 C3 C 0 1 N N N 10.448 21.630 13.580 0.717 -0.890 4.023 C3 C5C 10 C5C C4 C4 C 0 1 N N N 9.737 22.398 14.689 1.420 0.433 3.631 C4 C5C 11 C5C C5 C5 C 0 1 N N N 9.678 23.856 14.241 0.844 0.722 2.223 C5 C5C 12 C5C OXT OXT O 0 1 N Y N 16.110 22.302 16.501 -1.298 -0.763 -2.951 OXT C5C 13 C5C H 1HN H 0 1 N N N 12.486 21.073 17.200 2.836 -0.665 -1.454 H C5C 14 C5C H2 2HN H 0 1 N Y N 12.291 21.379 16.852 2.532 0.219 -2.775 H2 C5C 15 C5C HA HA H 0 1 N N N 14.671 20.391 15.393 0.580 -1.273 -1.217 HA C5C 16 C5C HB2 1HB H 0 1 N N N 14.672 22.622 14.191 1.420 0.793 -0.150 HB2 C5C 17 C5C HB3 2HB H 0 1 N N N 13.285 21.725 13.805 1.099 1.703 -1.646 HB3 C5C 18 C5C H1 H1 H 0 1 N N N 10.287 24.808 12.320 -1.261 1.150 2.548 H1 C5C 19 C5C H21 1H2 H 0 1 N N N 9.938 22.516 11.642 -1.380 -0.372 4.248 H21 C5C 20 C5C H22 2H2 H 0 1 N N N 11.601 22.459 11.913 -1.070 -1.693 3.086 H22 C5C 21 C5C H31 1H3 H 0 1 N N N 9.910 20.711 13.248 0.695 -1.004 5.106 H31 C5C 22 C5C H32 2H3 H 0 1 N N N 11.381 21.117 13.910 1.217 -1.740 3.559 H32 C5C 23 C5C H41 1H4 H 0 1 N N N 8.738 21.975 14.947 1.159 1.230 4.327 H41 C5C 24 C5C H42 2H4 H 0 1 N N N 10.208 22.263 15.690 2.501 0.297 3.585 H42 C5C 25 C5C H51 1H5 H 0 1 N N N 9.890 24.565 15.074 1.365 0.133 1.468 H51 C5C 26 C5C H52 2H5 H 0 1 N N N 8.638 24.188 14.013 0.914 1.786 1.993 H52 C5C 27 C5C HXT HXT H 0 1 N Y N 16.608 22.770 17.160 -1.880 -0.708 -3.721 HXT C5C 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 C5C N CA SING N N 1 C5C N H SING N N 2 C5C N H2 SING N N 3 C5C CA C SING N N 4 C5C CA CB SING N N 5 C5C CA HA SING N N 6 C5C C O DOUB N N 7 C5C C OXT SING N N 8 C5C CB SG SING N N 9 C5C CB HB2 SING N N 10 C5C CB HB3 SING N N 11 C5C SG SD SING N N 12 C5C SD C1 SING N N 13 C5C C1 C2 SING N N 14 C5C C1 C5 SING N N 15 C5C C1 H1 SING N N 16 C5C C2 C3 SING N N 17 C5C C2 H21 SING N N 18 C5C C2 H22 SING N N 19 C5C C3 C4 SING N N 20 C5C C3 H31 SING N N 21 C5C C3 H32 SING N N 22 C5C C4 C5 SING N N 23 C5C C4 H41 SING N N 24 C5C C4 H42 SING N N 25 C5C C5 H51 SING N N 26 C5C C5 H52 SING N N 27 C5C OXT HXT SING N N 28 # 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 C5C SMILES ACDLabs 10.04 "O=C(O)C(N)CSSC1CCCC1" C5C SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSSC1CCCC1)C(O)=O" C5C SMILES CACTVS 3.341 "N[CH](CSSC1CCCC1)C(O)=O" C5C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)SSC[C@@H](C(=O)O)N" C5C SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)SSCC(C(=O)O)N" C5C InChI InChI 1.03 "InChI=1S/C8H15NO2S2/c9-7(8(10)11)5-12-13-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1" C5C InChIKey InChI 1.03 YZTTYCHSXMGEER-ZETCQYMHSA-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 C5C "SYSTEMATIC NAME" ACDLabs 10.04 "3-(cyclopentyldisulfanyl)-L-alanine" C5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-cyclopentyldisulfanyl-propanoic 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 C5C "Create component" 1999-07-08 RCSB C5C "Modify descriptor" 2011-06-04 RCSB #