data_PR3 # _chem_comp.id PR3 _chem_comp.name S,S-PROPYLTHIOCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 179.304 _chem_comp.one_letter_code C _chem_comp.three_letter_code PR3 _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 3NUC _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 PR3 N N N 0 1 N N N 12.762 20.691 16.134 -1.673 -0.014 -3.020 N PR3 1 PR3 CA CA C 0 1 N N R 13.981 21.256 15.548 -0.540 0.230 -2.118 CA PR3 2 PR3 C C C 0 1 N N N 14.807 21.939 16.630 0.751 0.044 -2.872 C PR3 3 PR3 O O O 0 1 N N N 14.355 22.103 17.771 0.729 -0.260 -4.040 O PR3 4 PR3 CB CB C 0 1 N N N 13.656 22.281 14.445 -0.596 -0.756 -0.950 CB PR3 5 PR3 SG SG S 0 1 N N N 12.877 23.834 15.022 0.825 -0.481 0.141 SG PR3 6 PR3 SD SD S 0 1 N N N 11.741 24.458 13.452 0.221 1.232 1.088 SD PR3 7 PR3 CE CE C 0 1 N N N 10.066 23.827 13.812 -0.658 0.517 2.504 CE PR3 8 PR3 CZ CZ C 0 1 N N N 9.999 22.358 14.175 0.307 -0.338 3.325 CZ PR3 9 PR3 CH CH C 0 1 N N N 10.531 21.478 13.067 -0.434 -0.942 4.519 CH PR3 10 PR3 H 1HN H 0 1 N N N 12.407 21.122 16.947 -2.512 0.107 -2.472 H PR3 11 PR3 H2 2HN H 0 1 N Y N 12.222 21.390 16.643 -1.634 -0.988 -3.278 H2 PR3 12 PR3 HA HA H 0 1 N N N 14.557 20.416 15.093 -0.594 1.249 -1.735 HA PR3 13 PR3 HC H H 0 1 N N N 15.828 22.353 16.582 1.695 0.184 -2.367 HC PR3 14 PR3 HB2 1HB H 0 1 N N N 14.573 22.509 13.853 -0.567 -1.776 -1.335 HB2 PR3 15 PR3 HB3 2HB H 0 1 N N N 13.026 21.807 13.656 -1.519 -0.605 -0.390 HB3 PR3 16 PR3 HE2 1HE H 0 1 N N N 9.586 24.442 14.608 -1.479 -0.103 2.145 HE2 PR3 17 PR3 HE3 2HE H 0 1 N N N 9.381 24.044 12.959 -1.054 1.318 3.128 HE3 PR3 18 PR3 HZ2 1HZ H 0 1 N N N 10.520 22.154 15.139 1.128 0.282 3.683 HZ2 PR3 19 PR3 HZ3 2HZ H 0 1 N N N 8.965 22.059 14.468 0.703 -1.139 2.701 HZ3 PR3 20 PR3 HH1 1HH H 0 1 N N N 10.481 20.396 13.334 0.254 -1.551 5.104 HH1 PR3 21 PR3 HH2 2HH H 0 1 N N N 10.009 21.681 12.102 -0.830 -0.141 5.143 HH2 PR3 22 PR3 HH3 3HH H 0 1 N N N 11.564 21.776 12.773 -1.255 -1.563 4.161 HH3 PR3 23 # 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 PR3 N CA SING N N 1 PR3 N H SING N N 2 PR3 N H2 SING N N 3 PR3 CA C SING N N 4 PR3 CA CB SING N N 5 PR3 CA HA SING N N 6 PR3 C O DOUB N N 7 PR3 C HC SING N N 8 PR3 CB SG SING N N 9 PR3 CB HB2 SING N N 10 PR3 CB HB3 SING N N 11 PR3 SG SD SING N N 12 PR3 SD CE SING N N 13 PR3 CE CZ SING N N 14 PR3 CE HE2 SING N N 15 PR3 CE HE3 SING N N 16 PR3 CZ CH SING N N 17 PR3 CZ HZ2 SING N N 18 PR3 CZ HZ3 SING N N 19 PR3 CH HH1 SING N N 20 PR3 CH HH2 SING N N 21 PR3 CH HH3 SING N N 22 # 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 PR3 SMILES ACDLabs 10.04 "O=CC(N)CSSCCC" PR3 SMILES_CANONICAL CACTVS 3.341 "CCCSSC[C@H](N)C=O" PR3 SMILES CACTVS 3.341 "CCCSSC[CH](N)C=O" PR3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCSSC[C@@H](C=O)N" PR3 SMILES "OpenEye OEToolkits" 1.5.0 "CCCSSCC(C=O)N" PR3 InChI InChI 1.03 "InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1" PR3 InChIKey InChI 1.03 JOUZYBMKOXDVCY-ZCFIWIBFSA-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 PR3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-amino-3-(propyldisulfanyl)propanal" PR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-propyldisulfanyl-propanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PR3 "Create component" 1999-07-08 RCSB PR3 "Modify descriptor" 2011-06-04 RCSB #