data_NYS # _chem_comp.id NYS _chem_comp.name "S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 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 2007-10-08 _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 288.320 _chem_comp.one_letter_code C _chem_comp.three_letter_code NYS _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 2R1V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NYS N N N 0 1 N N N 22.660 -1.000 -2.583 -4.038 0.939 1.136 N NYS 1 NYS CA CA C 0 1 N N R 21.538 -1.041 -3.513 -3.673 0.279 -0.124 CA NYS 2 NYS CB CB C 0 1 N N N 20.506 0.029 -3.165 -2.162 0.035 -0.154 CB NYS 3 NYS C C C 0 1 N N N 22.076 -0.802 -4.917 -4.396 -1.039 -0.228 C NYS 4 NYS O O O 0 1 N N N 22.636 0.253 -5.204 -4.839 -1.565 0.766 O NYS 5 NYS SG SG S 0 1 N N N 18.911 -0.182 -4.042 -1.292 1.622 -0.029 SG NYS 6 NYS CXP CXP C 0 1 Y N N 17.564 0.213 -2.982 0.405 1.148 -0.078 CXP NYS 7 NYS CXH CXH C 0 1 Y N N 17.388 -0.545 -1.820 0.750 -0.193 -0.191 CXH NYS 8 NYS CXQ CXQ C 0 1 Y N N 16.936 1.455 -3.097 1.401 2.117 -0.010 CXQ NYS 9 NYS OXF OXF O 0 1 N N N 16.853 2.062 -4.312 1.069 3.432 0.095 OXF NYS 10 NYS CXO CXO C 0 1 Y N N 16.256 1.998 -1.998 2.737 1.737 -0.051 CXO NYS 11 NYS OXE OXE O 0 1 N N N 15.715 3.267 -2.087 3.715 2.680 0.016 OXE NYS 12 NYS CXG CXG C 0 1 Y N N 16.152 1.264 -0.806 3.072 0.396 -0.158 CXG NYS 13 NYS CXN CXN C 0 1 Y N N 16.782 0.014 -0.704 2.080 -0.564 -0.230 CXN NYS 14 NYS CXJ CXJ C 0 1 N N R 17.021 -0.614 0.667 2.450 -2.020 -0.351 CXJ NYS 15 NYS OXG OXG O 0 1 N N N 17.253 0.468 1.685 3.632 -2.147 -1.144 OXG NYS 16 NYS CXI CXI C 0 1 N N N 15.810 -1.451 1.065 2.707 -2.599 1.042 CXI NYS 17 NYS NXA NXA N 0 1 N N N 16.031 -2.265 2.294 3.068 -4.018 0.924 NXA NYS 18 NYS OXT OXT O 0 1 N Y N 21.912 -1.785 -5.816 -4.548 -1.629 -1.424 OXT NYS 19 NYS HN1 1HN H 0 1 N N N 23.518 -0.991 -3.096 -5.020 1.169 1.153 HN1 NYS 20 NYS HN2 2HN H 0 1 N N N 22.598 -0.174 -2.022 -3.786 0.369 1.930 HN2 NYS 21 NYS HA HA H 0 1 N N N 21.043 -2.021 -3.451 -3.955 0.915 -0.963 HA NYS 22 NYS HB1 1HB H 0 1 N N N 20.922 1.009 -3.441 -1.880 -0.601 0.685 HB1 NYS 23 NYS HB2 2HB H 0 1 N N N 20.299 -0.055 -2.088 -1.892 -0.455 -1.089 HB2 NYS 24 NYS HXT HXT H 0 1 N Y N 22.286 -1.520 -6.648 -5.019 -2.473 -1.441 HXT NYS 25 NYS HXH HXH H 0 1 N N N 17.725 -1.571 -1.791 -0.023 -0.946 -0.247 HXH NYS 26 NYS HOXF HOXF H 0 0 N N N 16.834 3.005 -4.195 0.980 3.744 1.006 HOXF NYS 27 NYS HOXE HOXE H 0 0 N N N 15.591 3.621 -1.214 4.005 2.884 0.915 HOXE NYS 28 NYS HXG HXG H 0 1 N N N 15.590 1.659 0.028 4.111 0.101 -0.189 HXG NYS 29 NYS HXJ HXJ H 0 1 N N N 17.908 -1.263 0.622 1.634 -2.564 -0.826 HXJ NYS 30 NYS HOXG HOXG H 0 0 N N N 17.302 0.083 2.552 4.401 -1.686 -0.781 HOXG NYS 31 NYS HXI1 1HXI H 0 0 N N N 14.968 -0.769 1.252 3.523 -2.055 1.517 HXI1 NYS 32 NYS HXI2 2HXI H 0 0 N N N 15.611 -2.151 0.240 1.805 -2.502 1.647 HXI2 NYS 33 NYS HXA1 1HXA H 0 0 N N N 16.080 -3.233 2.049 3.863 -4.139 0.315 HXA1 NYS 34 NYS HXA2 2HXA H 0 0 N N N 16.888 -1.987 2.728 3.242 -4.423 1.831 HXA2 NYS 35 # 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 NYS OXT C SING N N 1 NYS O C DOUB N N 2 NYS C CA SING N N 3 NYS OXF CXQ SING N N 4 NYS SG CB SING N N 5 NYS SG CXP SING N N 6 NYS CA CB SING N N 7 NYS CA N SING N N 8 NYS CXQ CXP DOUB Y N 9 NYS CXQ CXO SING Y N 10 NYS CXP CXH SING Y N 11 NYS OXE CXO SING N N 12 NYS CXO CXG DOUB Y N 13 NYS CXH CXN DOUB Y N 14 NYS CXG CXN SING Y N 15 NYS CXN CXJ SING N N 16 NYS CXJ CXI SING N N 17 NYS CXJ OXG SING N N 18 NYS CXI NXA SING N N 19 NYS N HN1 SING N N 20 NYS N HN2 SING N N 21 NYS CA HA SING N N 22 NYS CB HB1 SING N N 23 NYS CB HB2 SING N N 24 NYS OXT HXT SING N N 25 NYS CXH HXH SING N N 26 NYS OXF HOXF SING N N 27 NYS OXE HOXE SING N N 28 NYS CXG HXG SING N N 29 NYS CXJ HXJ SING N N 30 NYS OXG HOXG SING N N 31 NYS CXI HXI1 SING N N 32 NYS CXI HXI2 SING N N 33 NYS NXA HXA1 SING N N 34 NYS NXA HXA2 SING N N 35 # 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 NYS SMILES ACDLabs 10.04 "O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN" NYS SMILES_CANONICAL CACTVS 3.341 "NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1" NYS SMILES CACTVS 3.341 "NC[CH](O)c1cc(O)c(O)c(SC[CH](N)C(O)=O)c1" NYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)SC[C@@H](C(=O)O)N)[C@H](CN)O" NYS SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)SCC(C(=O)O)N)C(CN)O" NYS InChI InChI 1.03 "InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1" NYS InChIKey InChI 1.03 ZELSWMBFRRNKHX-XPUUQOCRSA-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 NYS "SYSTEMATIC NAME" ACDLabs 10.04 "S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine" NYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[5-[(1R)-2-amino-1-hydroxy-ethyl]-2,3-dihydroxy-phenyl]sulfanyl-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 NYS "Create component" 2007-10-08 EBI NYS "Modify aromatic_flag" 2011-06-04 RCSB NYS "Modify descriptor" 2011-06-04 RCSB #