data_CYG # _chem_comp.id CYG _chem_comp.name "2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H14 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 250.272 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYG _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 1CS0 _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 CYG N N N 0 1 N N N 21.157 51.066 108.385 -1.277 -1.076 -4.084 N CYG 1 CYG CA CA C 0 1 N N R 22.340 51.891 108.112 -0.453 0.122 -3.879 CA CYG 2 CYG C C C 0 1 N N N 22.792 52.730 109.302 0.640 0.163 -4.915 C CYG 3 CYG O O O 0 1 N N N 23.440 52.256 110.230 1.086 -0.866 -5.363 O CYG 4 CYG CB CB C 0 1 N N N 22.265 52.743 106.813 0.168 0.081 -2.482 CB CYG 5 CYG SG SG S 0 1 N N N 23.913 53.141 106.194 -1.146 0.032 -1.238 SG CYG 6 CYG N1 N1 N 0 1 N N N 26.250 58.052 107.022 -1.344 1.056 4.172 N1 CYG 7 CYG CA1 CA1 C 0 1 N N S 26.430 56.712 107.655 -0.498 -0.132 4.005 CA1 CYG 8 CYG CB1 CB1 C 0 1 N N N 25.211 55.792 107.431 0.185 -0.084 2.637 CB1 CYG 9 CYG CG1 CG1 C 0 1 N N N 24.847 55.606 105.948 -0.876 -0.055 1.536 CG1 CYG 10 CYG CD1 CD1 C 0 1 N N N 23.607 54.733 105.792 -0.202 -0.007 0.189 CD1 CYG 11 CYG OE2 OE2 O 0 1 N N N 22.579 55.214 106.465 1.008 0.002 0.117 OE2 CYG 12 CYG C1 C1 C 0 1 N N N 27.740 56.119 107.250 0.547 -0.161 5.089 C1 CYG 13 CYG O1 O1 O 0 1 N N N 28.157 54.958 107.810 0.960 0.873 5.558 O1 CYG 14 CYG O2 O2 O 0 1 N N N 28.508 56.736 106.302 1.021 -1.335 5.534 O2 CYG 15 CYG OXT OXT O 0 1 N Y N 22.478 54.036 109.349 1.120 1.343 -5.338 OXT CYG 16 CYG H 1HN H 0 1 N N N 20.854 50.504 107.588 -1.926 -1.116 -3.313 H CYG 17 CYG H2 2HN H 0 1 N Y N 20.389 51.641 108.731 -0.662 -1.870 -3.988 H2 CYG 18 CYG HA HA H 0 1 N N N 23.132 51.129 107.925 -1.076 1.012 -3.974 HA CYG 19 CYG HB2 1HB H 0 1 N N N 21.643 52.245 106.032 0.779 0.970 -2.330 HB2 CYG 20 CYG HB3 2HB H 0 1 N N N 21.650 53.661 106.960 0.790 -0.808 -2.387 HB3 CYG 21 CYG HN11 1HN1 H 0 0 N N N 27.055 58.660 107.170 -0.735 1.857 4.103 HN11 CYG 22 CYG HN12 2HN1 H 0 0 N N N 25.388 58.497 107.339 -1.958 1.090 3.372 HN12 CYG 23 CYG HA1 HA1 H 0 1 N N N 26.474 56.837 108.762 -1.114 -1.029 4.071 HA1 CYG 24 CYG HB13 1HB1 H 0 0 N N N 25.365 54.805 107.926 0.802 0.812 2.571 HB13 CYG 25 CYG HB12 2HB1 H 0 0 N N N 24.330 56.155 108.011 0.813 -0.966 2.513 HB12 CYG 26 CYG HG13 1HG1 H 0 0 N N N 24.727 56.585 105.428 -1.493 -0.951 1.602 HG13 CYG 27 CYG HG12 2HG1 H 0 0 N N N 25.706 55.206 105.361 -1.504 0.827 1.660 HG12 CYG 28 CYG HO2 HO2 H 0 1 N N N 29.341 56.358 106.044 1.692 -1.354 6.230 HO2 CYG 29 CYG HXT HXT H 0 1 N Y N 22.759 54.558 110.090 1.822 1.369 -6.002 HXT CYG 30 # 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 CYG N CA SING N N 1 CYG N H SING N N 2 CYG N H2 SING N N 3 CYG CA C SING N N 4 CYG CA CB SING N N 5 CYG CA HA SING N N 6 CYG C O DOUB N N 7 CYG C OXT SING N N 8 CYG CB SG SING N N 9 CYG CB HB2 SING N N 10 CYG CB HB3 SING N N 11 CYG SG CD1 SING N N 12 CYG N1 CA1 SING N N 13 CYG N1 HN11 SING N N 14 CYG N1 HN12 SING N N 15 CYG CA1 CB1 SING N N 16 CYG CA1 C1 SING N N 17 CYG CA1 HA1 SING N N 18 CYG CB1 CG1 SING N N 19 CYG CB1 HB13 SING N N 20 CYG CB1 HB12 SING N N 21 CYG CG1 CD1 SING N N 22 CYG CG1 HG13 SING N N 23 CYG CG1 HG12 SING N N 24 CYG CD1 OE2 DOUB N N 25 CYG C1 O1 DOUB N N 26 CYG C1 O2 SING N N 27 CYG O2 HO2 SING N N 28 CYG OXT HXT 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 CYG SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)CCC(C(=O)O)N" CYG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(=O)SC[C@H](N)C(O)=O)C(O)=O" CYG SMILES CACTVS 3.341 "N[CH](CCC(=O)SC[CH](N)C(O)=O)C(O)=O" CYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" CYG SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)SCC(C(=O)O)N)C(C(=O)O)N" CYG InChI InChI 1.03 "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)16-3-5(10)8(14)15/h4-5H,1-3,9-10H2,(H,12,13)(H,14,15)/t4-,5-/m0/s1" CYG InChIKey InChI 1.03 WYPPJURMNVTTGD-WHFBIAKZSA-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 CYG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-5-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-oxopentanoic acid" CYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-5-oxo-pentanoic 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 CYG "Create component" 1999-07-08 RCSB CYG "Modify descriptor" 2011-06-04 RCSB #