data_CY3 # _chem_comp.id CY3 _chem_comp.name 2-AMINO-3-MERCAPTO-PROPIONAMIDE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-22 _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 120.173 _chem_comp.one_letter_code C _chem_comp.three_letter_code CY3 _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 1D7T _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 CY3 N N N 0 1 N N N 26.306 19.187 17.770 1.573 0.510 -0.051 N CY3 1 CY3 CA CA C 0 1 N N R 25.303 18.321 17.058 0.128 0.451 0.208 CA CY3 2 CY3 C C C 0 1 N N N 25.480 18.521 15.550 -0.109 0.003 1.627 C CY3 3 CY3 O O O 0 1 N N N 26.048 19.490 15.082 0.685 -0.734 2.171 O CY3 4 CY3 CB CB C 0 1 N N N 23.862 18.721 17.466 -0.523 -0.541 -0.755 CB CY3 5 CY3 SG SG S 0 1 N N N 23.197 18.022 18.994 -0.237 -0.002 -2.464 SG CY3 6 CY3 N1 N1 N 0 1 N N N 25.014 17.616 14.753 -1.204 0.422 2.292 N1 CY3 7 CY3 H H H 0 1 N N N 26.063 20.093 18.083 1.683 0.711 -1.033 H CY3 8 CY3 H2 HN2 H 0 1 N Y N 26.244 20.167 17.493 1.932 -0.420 0.095 H2 CY3 9 CY3 HA HA H 0 1 N N N 25.496 17.284 17.300 -0.307 1.439 0.061 HA CY3 10 CY3 HB2 1HB H 0 1 N N N 23.199 18.422 16.665 -0.087 -1.529 -0.609 HB2 CY3 11 CY3 HB3 2HB H 0 1 N N N 23.812 19.801 17.532 -1.595 -0.585 -0.563 HB3 CY3 12 CY3 HG HG H 0 1 N N N 22.313 18.267 19.244 -0.872 -0.984 -3.128 HG CY3 13 CY3 HN11 1HN1 H 0 0 N N N 24.559 16.831 15.116 -1.357 0.134 3.205 HN11 CY3 14 CY3 HN12 2HN1 H 0 0 N N N 25.111 17.698 13.778 -1.839 1.012 1.857 HN12 CY3 15 # 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 CY3 N CA SING N N 1 CY3 N H SING N N 2 CY3 N H2 SING N N 3 CY3 CA C SING N N 4 CY3 CA CB SING N N 5 CY3 CA HA SING N N 6 CY3 C O DOUB N N 7 CY3 C N1 SING N N 8 CY3 CB SG SING N N 9 CY3 CB HB2 SING N N 10 CY3 CB HB3 SING N N 11 CY3 SG HG SING N N 12 CY3 N1 HN11 SING N N 13 CY3 N1 HN12 SING N N 14 # 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 CY3 SMILES ACDLabs 10.04 "O=C(N)C(N)CS" CY3 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS)C(N)=O" CY3 SMILES CACTVS 3.341 "N[CH](CS)C(N)=O" CY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)N)N)S" CY3 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)N)N)S" CY3 InChI InChI 1.03 "InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1" CY3 InChIKey InChI 1.03 YEDNBEGNKOANMB-REOHCLBHSA-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 CY3 "SYSTEMATIC NAME" ACDLabs 10.04 L-cysteinamide CY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CY3 "Create component" 1999-10-22 RCSB CY3 "Modify descriptor" 2011-06-04 RCSB #