data_JJL # _chem_comp.id JJL _chem_comp.name "S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H14 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 2010-08-06 _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 258.294 _chem_comp.one_letter_code C _chem_comp.three_letter_code JJL _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 3O92 _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 JJL C C C 0 1 N N N 2.754 35.011 17.744 4.883 0.546 -0.128 C JJL 1 JJL N N N 0 1 N N N 3.795 35.236 15.560 3.642 -1.260 -1.178 N JJL 2 JJL O O O 0 1 N N N 2.986 34.419 18.787 5.654 -0.297 0.264 O JJL 3 JJL N1 N1 N 0 1 Y N N 8.383 40.052 14.059 -3.303 -1.713 -0.410 N1 JJL 4 JJL C2 C2 C 0 1 Y N N 7.299 39.738 14.791 -2.078 -1.481 0.022 C2 JJL 5 JJL C3 C3 C 0 1 Y N N 6.216 39.070 14.211 -1.703 -0.220 0.446 C3 JJL 6 JJL C4 C4 C 0 1 Y N N 6.278 38.741 12.853 -2.631 0.808 0.415 C4 JJL 7 JJL C5 C5 C 0 1 Y N N 7.416 39.078 12.117 -3.913 0.528 -0.046 C5 JJL 8 JJL C6 C6 C 0 1 Y N N 8.463 39.741 12.753 -4.215 -0.763 -0.455 C6 JJL 9 JJL C7 C7 C 0 1 N N S 5.018 38.734 15.033 -0.301 0.033 0.938 C7 JJL 10 JJL O7 O7 O 0 1 N N N 4.055 38.013 14.252 0.006 -0.881 1.993 O7 JJL 11 JJL CA CA C 0 1 N N R 3.917 35.593 16.967 3.566 0.139 -0.737 CA JJL 12 JJL CB CB C 0 1 N N N 3.962 37.110 17.136 2.456 0.285 0.306 CB JJL 13 JJL SG SG S 0 1 N N N 5.456 37.763 16.448 0.870 -0.205 -0.427 SG JJL 14 JJL O15 O15 O 0 1 N N N 7.529 38.765 10.782 -4.857 1.505 -0.095 O15 JJL 15 JJL C16 C16 C 0 1 N N N 6.524 39.145 9.841 -6.148 1.135 -0.581 C16 JJL 16 JJL OXT O4 O 0 1 N Y N 1.413 35.151 17.266 5.198 1.847 -0.016 O4 JJL 17 JJL HN HN H 0 1 N N N 4.564 35.621 15.050 3.844 -1.873 -0.403 HN JJL 18 JJL HNA HNA H 0 1 N N N 3.799 34.240 15.467 2.794 -1.538 -1.648 HNA JJL 19 JJL H2 H2 H 0 1 N Y N 7.265 40.004 15.837 -1.359 -2.286 0.044 H2 JJL 20 JJL H4 H4 H 0 1 N N N 5.453 38.231 12.378 -2.365 1.803 0.741 H4 JJL 21 JJL H6 H6 H 0 1 N N N 9.347 40.008 12.192 -5.207 -0.991 -0.815 H6 JJL 22 JJL H7 H7 H 0 1 N N N 4.582 39.684 15.375 -0.225 1.055 1.308 H7 JJL 23 JJL HO7 HO7 H 0 1 N N N 3.300 37.808 14.790 -0.042 -1.811 1.734 HO7 JJL 24 JJL HA HA H 0 1 N N N 4.857 35.177 17.358 3.348 0.779 -1.592 HA JJL 25 JJL HB HB H 0 1 N N N 3.100 37.557 16.618 2.674 -0.354 1.161 HB JJL 26 JJL HBA HBA H 0 1 N N N 3.920 37.355 18.207 2.399 1.323 0.633 HBA JJL 27 JJL H16 H16 H 0 1 N N N 6.811 38.798 8.837 -6.060 0.762 -1.601 H16 JJL 28 JJL H16A H16A H 0 0 N N N 5.564 38.690 10.126 -6.567 0.356 0.056 H16A JJL 29 JJL H16B H16B H 0 0 N N N 6.423 40.240 9.835 -6.804 2.006 -0.568 H16B JJL 30 JJL HXT H14 H 0 1 N Y N 0.815 34.729 17.872 6.052 2.059 0.384 H14 JJL 31 # 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 JJL C O DOUB N N 1 JJL C OXT SING N N 2 JJL N CA SING N N 3 JJL N HN SING N N 4 JJL N HNA SING N N 5 JJL N1 C2 SING Y N 6 JJL C2 H2 SING N N 7 JJL C3 C2 DOUB Y N 8 JJL C3 C7 SING N N 9 JJL C4 C3 SING Y N 10 JJL C4 H4 SING N N 11 JJL C5 C4 DOUB Y N 12 JJL C5 C6 SING Y N 13 JJL C6 N1 DOUB Y N 14 JJL C6 H6 SING N N 15 JJL C7 SG SING N N 16 JJL C7 H7 SING N N 17 JJL O7 C7 SING N N 18 JJL O7 HO7 SING N N 19 JJL CA C SING N N 20 JJL CA CB SING N N 21 JJL CA HA SING N N 22 JJL CB HB SING N N 23 JJL CB HBA SING N N 24 JJL SG CB SING N N 25 JJL O15 C5 SING N N 26 JJL C16 O15 SING N N 27 JJL C16 H16 SING N N 28 JJL C16 H16A SING N N 29 JJL C16 H16B SING N N 30 JJL OXT HXT SING N N 31 # 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 JJL SMILES ACDLabs 12.01 "O=C(O)C(N)CSC(O)c1cncc(OC)c1" JJL SMILES_CANONICAL CACTVS 3.370 "COc1cncc(c1)[C@@H](O)SC[C@H](N)C(O)=O" JJL SMILES CACTVS 3.370 "COc1cncc(c1)[CH](O)SC[CH](N)C(O)=O" JJL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(cnc1)[C@@H](O)SC[C@@H](C(=O)O)N" JJL SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(cnc1)C(O)SCC(C(=O)O)N" JJL InChI InChI 1.03 "InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1" JJL InChIKey InChI 1.03 ZARNOYAJRQCTEJ-WPRPVWTQSA-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 JJL "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine" JJL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-[(S)-hydroxy-(5-methoxypyridin-3-yl)methyl]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 JJL "Create component" 2010-08-06 RCSB JJL "Modify descriptor" 2011-06-04 RCSB #