data_DYS # _chem_comp.id DYS _chem_comp.name "S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H16 N2 O4 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 272.321 _chem_comp.one_letter_code C _chem_comp.three_letter_code DYS _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 2R1T _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 DYS O O O 0 1 N N N -26.110 45.713 -53.684 4.821 -0.988 -0.984 O DYS 1 DYS C C C 0 1 N N N -27.283 45.682 -53.318 4.253 -0.803 0.066 C DYS 2 DYS CA CA C 0 1 N N R -27.653 46.010 -51.879 3.408 0.430 0.259 CA DYS 3 DYS N N N 0 1 N N N -27.121 45.045 -50.939 3.796 1.449 -0.725 N DYS 4 DYS CB CB C 0 1 N N N -27.215 47.442 -51.554 1.933 0.072 0.068 CB DYS 5 DYS SG SG S 0 1 N N N -28.333 48.700 -52.275 0.915 1.555 0.300 SG DYS 6 DYS CXP CXP C 0 1 Y N N -28.428 50.086 -51.212 -0.722 0.957 0.046 CXP DYS 7 DYS CXH CXH C 0 1 Y N N -29.246 50.035 -50.077 -0.935 -0.383 -0.252 CXH DYS 8 DYS CXQ CXQ C 0 1 Y N N -27.667 51.226 -51.478 -1.805 1.824 0.149 CXQ DYS 9 DYS OXF OXF O 0 1 N N N -26.870 51.272 -52.580 -1.603 3.137 0.446 OXF DYS 10 DYS CXO CXO C 0 1 Y N N -27.724 52.320 -50.609 -3.094 1.346 -0.052 CXO DYS 11 DYS OXE OXE O 0 1 N N N -26.993 53.434 -50.875 -4.156 2.190 0.048 OXE DYS 12 DYS CXG CXG C 0 1 Y N N -28.542 52.269 -49.469 -3.297 0.008 -0.354 CXG DYS 13 DYS CXN CXN C 0 1 Y N N -29.304 51.126 -49.207 -2.219 -0.853 -0.452 CXN DYS 14 DYS CXJ CXJ C 0 1 N N N -30.213 51.072 -47.976 -2.445 -2.307 -0.777 CXJ DYS 15 DYS CXI CXI C 0 1 N N N -29.479 50.356 -46.842 -2.632 -3.096 0.521 CXI DYS 16 DYS NXA NXA N 0 1 N N N -30.422 50.091 -45.742 -2.853 -4.513 0.204 NXA DYS 17 DYS OXT OXT O 0 1 N Y N -28.278 45.350 -54.153 4.372 -1.698 1.059 OXT DYS 18 DYS HXT HXT H 0 1 N Y N -27.921 45.160 -55.012 4.921 -2.475 0.887 HXT DYS 19 DYS HA HA H 0 1 N N N -28.746 45.946 -51.776 3.560 0.821 1.265 HA DYS 20 DYS HN1 1HN H 0 1 N N N -26.998 44.165 -51.398 4.748 1.749 -0.579 HN1 DYS 21 DYS HN2 2HN H 0 1 N N N -26.239 45.367 -50.594 3.665 1.110 -1.667 HN2 DYS 22 DYS HB1 1HB H 0 1 N N N -26.206 47.598 -51.962 1.781 -0.319 -0.938 HB1 DYS 23 DYS HB2 2HB H 0 1 N N N -27.239 47.560 -50.461 1.645 -0.684 0.799 HB2 DYS 24 DYS HXH HXH H 0 1 N N N -29.833 49.151 -49.874 -0.095 -1.059 -0.329 HXH DYS 25 DYS HOXF HOXF H 0 0 N N N -27.410 51.283 -53.362 -1.479 3.701 -0.329 HOXF DYS 26 DYS HOXE HOXE H 0 0 N N N -26.822 53.902 -50.066 -4.398 2.619 -0.785 HOXE DYS 27 DYS HXG HXG H 0 1 N N N -28.583 53.112 -48.795 -4.299 -0.363 -0.511 HXG DYS 28 DYS HXJ1 1HXJ H 0 0 N N N -30.469 52.095 -47.662 -3.338 -2.406 -1.394 HXJ1 DYS 29 DYS HXJ2 2HXJ H 0 0 N N N -31.136 50.527 -48.221 -1.584 -2.696 -1.318 HXJ2 DYS 30 DYS HXI1 1HXI H 0 0 N N N -29.069 49.405 -47.212 -1.739 -2.996 1.138 HXI1 DYS 31 DYS HXI2 2HXI H 0 0 N N N -28.657 50.990 -46.478 -3.494 -2.706 1.062 HXI2 DYS 32 DYS HXA1 1HXA H 0 0 N N N -29.920 50.031 -44.879 -2.979 -5.056 1.046 HXA1 DYS 33 DYS HXA2 2HXA H 0 0 N N N -31.089 50.834 -45.688 -3.637 -4.626 -0.420 HXA2 DYS 34 # 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 DYS OXT C SING N N 1 DYS O C DOUB N N 2 DYS C CA SING N N 3 DYS OXF CXQ SING N N 4 DYS SG CB SING N N 5 DYS SG CXP SING N N 6 DYS CA CB SING N N 7 DYS CA N SING N N 8 DYS CXQ CXP DOUB Y N 9 DYS CXQ CXO SING Y N 10 DYS CXP CXH SING Y N 11 DYS OXE CXO SING N N 12 DYS CXO CXG DOUB Y N 13 DYS CXH CXN DOUB Y N 14 DYS CXG CXN SING Y N 15 DYS CXN CXJ SING N N 16 DYS CXJ CXI SING N N 17 DYS CXI NXA SING N N 18 DYS OXT HXT SING N N 19 DYS CA HA SING N N 20 DYS N HN1 SING N N 21 DYS N HN2 SING N N 22 DYS CB HB1 SING N N 23 DYS CB HB2 SING N N 24 DYS CXH HXH SING N N 25 DYS OXF HOXF SING N N 26 DYS OXE HOXE SING N N 27 DYS CXG HXG SING N N 28 DYS CXJ HXJ1 SING N N 29 DYS CXJ HXJ2 SING N N 30 DYS CXI HXI1 SING N N 31 DYS CXI HXI2 SING N N 32 DYS NXA HXA1 SING N N 33 DYS NXA HXA2 SING N N 34 # 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 DYS SMILES ACDLabs 10.04 "O=C(O)C(N)CSc1cc(cc(O)c1O)CCN" DYS SMILES_CANONICAL CACTVS 3.341 "NCCc1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1" DYS SMILES CACTVS 3.341 "NCCc1cc(O)c(O)c(SC[CH](N)C(O)=O)c1" DYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)SC[C@@H](C(=O)O)N)CCN" DYS SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)SCC(C(=O)O)N)CCN" DYS InChI InChI 1.03 "InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1" DYS InChIKey InChI 1.03 BZYHBWCVRKSWDB-ZETCQYMHSA-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 DYS "SYSTEMATIC NAME" ACDLabs 10.04 "S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine" DYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[5-(2-aminoethyl)-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 DYS "Create component" 2007-10-08 RCSB DYS "Modify aromatic_flag" 2011-06-04 RCSB DYS "Modify descriptor" 2011-06-04 RCSB #