data_CYD # _chem_comp.id CYD _chem_comp.name "2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID" _chem_comp.type "L-peptide COOH carboxy terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 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 2003-04-04 _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 264.299 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYD _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 1OX4 _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 CYD N N N 0 1 N N N 68.197 90.001 4.781 4.488 1.221 -1.229 N CYD 1 CYD CA CA C 0 1 N N R 67.845 89.060 3.708 4.510 0.526 0.065 CA CYD 2 CYD CB CB C 0 1 N N N 67.272 87.826 4.409 3.294 -0.395 0.170 CB CYD 3 CYD SG SG S 0 1 N N N 67.324 86.076 3.978 1.776 0.590 0.039 SG CYD 4 CYD C C C 0 1 N N N 66.792 89.682 2.812 5.771 -0.292 0.175 C CYD 5 CYD O O O 0 1 N N N 67.135 90.425 1.901 6.383 -0.595 -0.822 O CYD 6 CYD OXT OXT O 0 1 N Y N 65.518 89.348 2.995 6.214 -0.684 1.380 OXT CYD 7 CYD C1 C1 C 0 1 N N N 66.661 85.962 2.295 0.466 -0.657 0.183 C1 CYD 8 CYD N1 N1 N 0 1 N N N 63.482 83.227 -0.605 -4.716 -1.627 -0.998 N1 CYD 9 CYD C5 C5 C 0 1 N N S 64.492 84.096 -1.265 -4.636 -0.721 0.156 C5 CYD 10 CYD C4 C4 C 0 1 N N N 65.134 85.078 -0.285 -3.357 0.112 0.062 C4 CYD 11 CYD C3 C3 C 0 1 N N N 64.506 85.181 1.074 -2.139 -0.806 0.184 C3 CYD 12 CYD C2 C2 C 0 1 N N N 65.498 84.972 2.186 -0.879 0.015 0.091 C2 CYD 13 CYD O1 O1 O 0 1 N N N 65.301 84.019 3.020 -0.948 1.212 -0.057 O1 CYD 14 CYD C6 C6 C 0 1 N N N 65.589 83.260 -1.861 -5.833 0.194 0.160 C6 CYD 15 CYD OT3 OT3 O 0 1 N N N 66.492 83.879 -2.478 -6.197 0.818 1.291 OT3 CYD 16 CYD OT4 OT4 O 0 1 N N N 65.518 82.009 -1.732 -6.466 0.366 -0.856 OT4 CYD 17 CYD H H H 0 1 N N N 68.277 89.506 5.646 5.246 1.883 -1.297 H CYD 18 CYD H2 HN2 H 0 1 N Y N 69.070 90.440 4.566 4.514 0.563 -1.993 H2 CYD 19 CYD HA HA H 0 1 N N N 68.713 88.804 3.083 4.482 1.259 0.872 HA CYD 20 CYD HB2 HB1 H 0 1 N N N 67.774 87.849 5.388 3.322 -1.128 -0.636 HB2 CYD 21 CYD HB3 HB2 H 0 1 N N N 66.213 88.003 4.171 3.310 -0.910 1.131 HB3 CYD 22 CYD HXT HXT H 0 1 N Y N 64.982 89.768 2.333 7.027 -1.207 1.400 HXT CYD 23 CYD H11 H11 H 0 1 N N N 66.300 86.957 1.995 0.566 -1.383 -0.623 H11 CYD 24 CYD H12 H12 H 0 1 N N N 67.469 85.603 1.640 0.553 -1.166 1.143 H12 CYD 25 CYD HN11 HN11 H 0 0 N N N 63.771 83.032 0.332 -5.519 -2.234 -0.926 HN11 CYD 26 CYD HN12 HN12 H 0 0 N N N 62.598 83.695 -0.591 -4.730 -1.110 -1.864 HN12 CYD 27 CYD H5 H5 H 0 1 N N N 63.959 84.660 -2.044 -4.623 -1.306 1.076 H5 CYD 28 CYD H41 H41 H 0 1 N N N 66.175 84.755 -0.137 -3.329 0.628 -0.898 H41 CYD 29 CYD H42 H42 H 0 1 N N N 65.011 86.071 -0.741 -3.341 0.845 0.868 H42 CYD 30 CYD H31 H31 H 0 1 N N N 64.070 86.185 1.181 -2.168 -1.322 1.144 H31 CYD 31 CYD H32 H32 H 0 1 N N N 63.744 84.392 1.152 -2.155 -1.539 -0.623 H32 CYD 32 CYD HT3 HT3 H 0 1 N N N 67.116 83.257 -2.834 -6.972 1.396 1.244 HT3 CYD 33 # 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 CYD N CA SING N N 1 CYD N H SING N N 2 CYD N H2 SING N N 3 CYD CA CB SING N N 4 CYD CA C SING N N 5 CYD CA HA SING N N 6 CYD CB SG SING N N 7 CYD CB HB2 SING N N 8 CYD CB HB3 SING N N 9 CYD SG C1 SING N N 10 CYD C O DOUB N N 11 CYD C OXT SING N N 12 CYD OXT HXT SING N N 13 CYD C1 C2 SING N N 14 CYD C1 H11 SING N N 15 CYD C1 H12 SING N N 16 CYD N1 C5 SING N N 17 CYD N1 HN11 SING N N 18 CYD N1 HN12 SING N N 19 CYD C5 C4 SING N N 20 CYD C5 C6 SING N N 21 CYD C5 H5 SING N N 22 CYD C4 C3 SING N N 23 CYD C4 H41 SING N N 24 CYD C4 H42 SING N N 25 CYD C3 C2 SING N N 26 CYD C3 H31 SING N N 27 CYD C3 H32 SING N N 28 CYD C2 O1 DOUB N N 29 CYD C6 OT3 SING N N 30 CYD C6 OT4 DOUB N N 31 CYD OT3 HT3 SING N N 32 # 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 CYD SMILES ACDLabs 10.04 "O=C(O)C(N)CSCC(=O)CCC(C(=O)O)N" CYD SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(=O)CSC[C@H](N)C(O)=O)C(O)=O" CYD SMILES CACTVS 3.341 "N[CH](CCC(=O)CSC[CH](N)C(O)=O)C(O)=O" CYD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" CYD SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CSCC(C(=O)O)N)C(C(=O)O)N" CYD InChI InChI 1.03 "InChI=1S/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-17-4-7(11)9(15)16/h6-7H,1-4,10-11H2,(H,13,14)(H,15,16)/t6-,7-/m0/s1" CYD InChIKey InChI 1.03 HSTBQJNXRSCXIP-BQBZGAKWSA-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 CYD "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-oxo-L-norleucine" CYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-5-oxo-hexanoic 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 CYD "Create component" 2003-04-04 RCSB CYD "Modify descriptor" 2011-06-04 RCSB #