data_CYQ # _chem_comp.id CYQ _chem_comp.name "2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N O5 P S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "S-METHYL PHOSPHOCYSTEINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-04 _chem_comp.pdbx_modified_date 2021-03-01 _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 215.165 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYQ _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 1C4W _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 CYQ N N N 0 1 N N N 29.211 3.338 10.609 1.729 0.238 2.609 N CYQ 1 CYQ CA CA C 0 1 N N R 27.995 2.709 10.013 0.277 0.461 2.630 CA CYQ 2 CYQ CB CB C 0 1 N N N 28.276 1.359 9.497 -0.364 -0.246 1.436 CB CYQ 3 CYQ SG SG S 0 1 N N N 26.742 0.592 8.908 0.326 0.417 -0.103 SG CYQ 4 CYQ CD CD C 0 1 N N N 26.660 1.441 7.322 -0.589 -0.575 -1.314 CD CYQ 5 CYQ C C C 0 1 N N N 26.983 2.692 11.189 -0.297 -0.090 3.910 C CYQ 6 CYQ O O O 0 1 N N N 27.376 2.670 12.358 0.226 -1.037 4.448 O CYQ 7 CYQ OXT OXT O 0 1 N Y N 25.735 2.840 10.873 -1.389 0.470 4.451 OXT CYQ 8 CYQ P P P 0 1 N N N 26.448 0.217 5.990 -0.078 -0.102 -2.999 P CYQ 9 CYQ O1P O1P O 0 1 N N N 26.382 0.819 4.673 1.373 -0.343 -3.160 O1P CYQ 10 CYQ O2P O2P O 0 1 N N N 25.297 -0.643 6.187 -0.891 -0.984 -4.073 O2P CYQ 11 CYQ O3P O3P O 0 1 N N N 27.469 -0.813 5.998 -0.392 1.458 -3.237 O3P CYQ 12 CYQ H 1HN H 0 1 N N N 29.016 4.273 10.966 2.053 0.527 1.698 H CYQ 13 CYQ H2 2HN H 0 1 N Y N 29.986 3.347 9.947 1.870 -0.758 2.665 H2 CYQ 14 CYQ HA HA H 0 1 N N N 27.607 3.265 9.127 0.072 1.530 2.572 HA CYQ 15 CYQ HB2 1HB H 0 1 N N N 29.068 1.367 8.712 -0.160 -1.315 1.494 HB2 CYQ 16 CYQ HB3 2HB H 0 1 N N N 28.799 0.723 10.249 -1.442 -0.081 1.452 HB3 CYQ 17 CYQ HD2 1HD H 0 1 N N N 25.867 2.225 7.304 -0.376 -1.632 -1.153 HD2 CYQ 18 CYQ HD3 2HD H 0 1 N N N 27.541 2.101 7.151 -1.658 -0.397 -1.195 HD3 CYQ 19 CYQ HXT HXT H 0 1 N Y N 25.115 2.829 11.593 -1.758 0.115 5.272 HXT CYQ 20 CYQ HOP2 2HOP H 0 0 N N N 25.186 -1.281 5.492 -0.591 -0.703 -4.949 HOP2 CYQ 21 CYQ HOP3 3HOP H 0 0 N N N 27.358 -1.451 5.303 -1.346 1.571 -3.123 HOP3 CYQ 22 # # 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 CYQ N CA SING N N 1 CYQ N H SING N N 2 CYQ N H2 SING N N 3 CYQ CA CB SING N N 4 CYQ CA C SING N N 5 CYQ CA HA SING N N 6 CYQ CB SG SING N N 7 CYQ CB HB2 SING N N 8 CYQ CB HB3 SING N N 9 CYQ SG CD SING N N 10 CYQ CD P SING N N 11 CYQ CD HD2 SING N N 12 CYQ CD HD3 SING N N 13 CYQ C O DOUB N N 14 CYQ C OXT SING N N 15 CYQ OXT HXT SING N N 16 CYQ P O1P DOUB N N 17 CYQ P O2P SING N N 18 CYQ P O3P SING N N 19 CYQ O2P HOP2 SING N N 20 CYQ O3P HOP3 SING N N 21 # # 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 CYQ SMILES ACDLabs 10.04 "O=P(O)(O)CSCC(N)C(=O)O" CYQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSC[P](O)(O)=O)C(O)=O" CYQ SMILES CACTVS 3.341 "N[CH](CSC[P](O)(O)=O)C(O)=O" CYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SCP(=O)(O)O" CYQ SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SCP(=O)(O)O" CYQ InChI InChI 1.03 "InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1" CYQ InChIKey InChI 1.03 IIALWEPLPCANHU-VKHMYHEASA-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 CYQ "SYSTEMATIC NAME" ACDLabs 10.04 "S-(phosphonomethyl)-L-cysteine" CYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(phosphonomethylsulfanyl)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 CYQ "Create component" 1999-10-04 RCSB CYQ "Modify descriptor" 2011-06-04 RCSB CYQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CYQ _pdbx_chem_comp_synonyms.name "S-METHYL PHOSPHOCYSTEINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##