data_CY4 # _chem_comp.id CY4 _chem_comp.name S-BUTYRYL-CYSTEIN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 191.248 _chem_comp.one_letter_code C _chem_comp.three_letter_code CY4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M4T _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CY4 O O O 0 1 N N N Y N Y 25.720 -11.986 6.669 7.977 -2.635 2.996 O CY4 1 CY4 C C C 0 1 N N N Y N Y 24.584 -11.740 7.131 7.216 -2.380 3.921 C CY4 2 CY4 CA CA C 0 1 N N R Y N N 24.290 -11.990 8.601 6.828 -0.969 4.331 CA CY4 3 CY4 N N N 0 1 N N N Y Y N 23.054 -11.366 9.038 7.563 0.027 3.592 N CY4 4 CY4 CB CB C 0 1 N N N N N N 24.141 -13.507 8.883 5.317 -0.736 4.260 CB CY4 5 CY4 SG SG S 0 1 N N N N N N 24.244 -13.776 10.690 4.620 -0.981 2.612 SG CY4 6 CY4 CA1 CA1 C 0 1 N N N N N N 22.495 -13.955 10.961 2.909 -0.682 2.938 CA1 CY4 7 CY4 CA2 CA2 C 0 1 N N N N N N 22.121 -14.508 12.346 2.036 -0.817 1.706 CA2 CY4 8 CY4 OA1 OA1 O 0 1 N N N N N N 21.656 -13.578 10.199 2.489 -0.394 4.052 OA1 CY4 9 CY4 CA3 CA3 C 0 1 N N N N N N 23.078 -15.616 12.764 0.561 -0.576 2.020 CA3 CY4 10 CY4 CA4 CA4 C 0 1 N N N N N N 22.651 -16.994 12.254 -0.300 -0.682 0.772 CA4 CY4 11 CY4 OXT OXT O 0 1 N Y N Y N Y ? ? ? 6.622 -3.338 4.673 OXT CY4 12 CY4 HA HA H 0 1 N N N Y N N 25.152 -11.550 9.154 7.155 -0.854 5.372 HA CY4 13 CY4 H H H 0 1 N N N Y Y N 22.856 -11.533 10.024 7.292 0.993 3.671 H CY4 14 CY4 H2 HN2 H 0 1 N Y N Y Y N 22.270 -11.656 8.453 8.190 -0.270 2.864 H2 CY4 15 CY4 HB2 1HB H 0 1 N N N N N N 23.212 -13.935 8.439 5.085 0.291 4.562 HB2 CY4 16 CY4 HB3 2HB H 0 1 N N N N N N 24.878 -14.121 8.316 4.793 -1.410 4.945 HB3 CY4 17 CY4 HA22 1HA2 H 0 0 N N N N N N 22.067 -13.699 13.111 2.373 -0.090 0.957 HA22 CY4 18 CY4 HA23 2HA2 H 0 0 N N N N N N 21.058 -14.845 12.382 2.163 -1.826 1.297 HA23 CY4 19 CY4 HA32 1HA3 H 0 0 N N N N N N 24.122 -15.380 12.451 0.213 -1.305 2.763 HA32 CY4 20 CY4 HA33 2HA3 H 0 0 N N N N N N 23.218 -15.625 13.870 0.431 0.417 2.466 HA33 CY4 21 CY4 HA41 1HA4 H 0 0 N N N N N N 23.351 -17.805 12.560 -1.351 -0.504 1.021 HA41 CY4 22 CY4 HA42 2HA4 H 0 0 N N N N N N 21.607 -17.229 12.567 0.001 0.058 0.024 HA42 CY4 23 CY4 HA43 3HA4 H 0 0 N N N N N N 22.510 -16.984 11.147 -0.221 -1.677 0.324 HA43 CY4 24 CY4 HXT HXT H 0 1 N Y N Y N Y -0.862 0.186 0.350 6.877 -4.240 4.385 HXT CY4 25 # 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 CY4 O C DOUB N N 1 CY4 C CA SING N N 2 CY4 C OXT SING N N 3 CY4 CA N SING N N 4 CY4 CA CB SING N N 5 CY4 CA HA SING N N 6 CY4 N H SING N N 7 CY4 N H2 SING N N 8 CY4 CB SG SING N N 9 CY4 CB HB2 SING N N 10 CY4 CB HB3 SING N N 11 CY4 SG CA1 SING N N 12 CY4 CA1 CA2 SING N N 13 CY4 CA1 OA1 DOUB N N 14 CY4 CA2 CA3 SING N N 15 CY4 CA2 HA22 SING N N 16 CY4 CA2 HA23 SING N N 17 CY4 CA3 CA4 SING N N 18 CY4 CA3 HA32 SING N N 19 CY4 CA3 HA33 SING N N 20 CY4 CA4 HA41 SING N N 21 CY4 CA4 HA42 SING N N 22 CY4 CA4 HA43 SING N N 23 CY4 OXT HXT SING N N 24 # 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 CY4 SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)CCC" CY4 SMILES_CANONICAL CACTVS 3.341 "CCCC(=O)SC[C@H](N)C(O)=O" CY4 SMILES CACTVS 3.341 "CCCC(=O)SC[CH](N)C(O)=O" CY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=O)SC[C@@H](C(=O)O)N" CY4 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=O)SCC(C(=O)O)N" CY4 InChI InChI 1.03 "InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1" CY4 InChIKey InChI 1.03 QARMATOLSBVIJD-YFKPBYRVSA-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 CY4 "SYSTEMATIC NAME" ACDLabs 10.04 S-butanoyl-L-cysteine CY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-butanoylsulfanyl-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 CY4 "Create component" 2002-07-10 RCSB CY4 "Modify descriptor" 2011-06-04 RCSB CY4 "Modify backbone" 2023-11-03 PDBE #