data_RHC # _chem_comp.id RHC _chem_comp.name "(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO-FURAN-2,3,4-TRIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-10 _chem_comp.pdbx_modified_date 2020-07-17 _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 267.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHC _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 1JVI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RHC _pdbx_chem_comp_synonyms.name "5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO-FURAN-2,3,4-TRIOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 RHC C1 C1 C 0 1 N N R -25.910 31.515 -19.313 -1.149 -0.292 -3.960 C1 RHC 1 RHC O1 O1 O 0 1 N Y N -25.643 32.330 -20.403 -2.439 0.233 -4.277 O1 RHC 2 RHC C2 C2 C 0 1 N N R -25.224 30.171 -19.485 -0.035 0.707 -4.360 C2 RHC 3 RHC O2 O2 O 0 1 N N N -26.124 29.267 -20.077 0.338 0.533 -5.728 O2 RHC 4 RHC C3 C3 C 0 1 N N S -24.852 29.762 -18.058 1.124 0.298 -3.414 C3 RHC 5 RHC O3 O3 O 0 1 N N N -25.848 28.949 -17.428 2.045 -0.557 -4.093 O3 RHC 6 RHC C4 C4 C 0 1 N N S -24.748 31.085 -17.315 0.422 -0.454 -2.267 C4 RHC 7 RHC O4 O4 O 0 1 N N N -25.350 32.110 -18.141 -0.990 -0.420 -2.530 O4 RHC 8 RHC C5 CE C 0 1 N N N -23.315 31.476 -17.055 0.720 0.234 -0.934 C5 RHC 9 RHC N N N 0 1 N N N -19.334 30.515 -14.331 1.693 0.618 4.402 N RHC 10 RHC CA CA C 0 1 N N S -19.291 31.595 -15.306 0.228 0.628 4.300 CA RHC 11 RHC CB CB C 0 1 N N N -20.668 31.815 -15.903 -0.206 -0.222 3.105 CB RHC 12 RHC CG CG C 0 1 N N N -21.749 31.989 -14.883 0.397 0.353 1.823 CG RHC 13 RHC SD SD S 0 1 N N N -23.219 32.583 -15.716 -0.117 -0.654 0.406 SD RHC 14 RHC C C C 0 1 N N N -18.785 32.917 -14.740 -0.367 0.061 5.564 C RHC 15 RHC O O O 0 1 N N N -18.607 33.858 -15.546 0.238 -0.772 6.195 O RHC 16 RHC OXT OXT O 0 1 N N N -18.587 32.997 -13.510 -1.569 0.482 5.987 OXT RHC 17 RHC H1 HC11 H 0 1 N N N -27.014 31.388 -19.229 -0.996 -1.254 -4.450 H1 RHC 18 RHC HO1 HO11 H 0 1 N Y N -26.072 33.170 -20.295 -3.089 -0.399 -3.942 HO1 RHC 19 RHC H2 HC21 H 0 1 N N N -24.326 30.197 -20.145 -0.348 1.734 -4.172 H2 RHC 20 RHC HO2 HO21 H 0 1 N Y N -25.694 28.426 -20.184 -0.449 0.713 -6.259 HO2 RHC 21 RHC H3 HC31 H 0 1 N N N -23.918 29.151 -18.053 1.636 1.181 -3.033 H3 RHC 22 RHC HO3 HO31 H 0 1 N Y N -25.617 28.695 -16.542 2.404 -0.050 -4.834 HO3 RHC 23 RHC H4 HC41 H 0 1 N N N -25.264 30.977 -16.332 0.768 -1.487 -2.236 H4 RHC 24 RHC H51 HCE1 H 0 1 N N N -22.662 30.584 -16.903 0.361 1.262 -0.968 H51 RHC 25 RHC H52 HCE2 H 0 1 N N N -22.825 31.886 -17.968 1.795 0.231 -0.756 H52 RHC 26 RHC HN1 HN1 H 0 1 N N N -18.408 30.367 -13.929 1.968 -0.344 4.528 HN1 RHC 27 RHC HN2 HN2 H 0 1 N N N -19.719 29.657 -14.728 2.048 0.906 3.502 HN2 RHC 28 RHC HCA1 HCA1 H 0 0 N N N -18.562 31.269 -16.085 -0.119 1.652 4.163 HCA1 RHC 29 RHC HCB1 HCB1 H 0 0 N N N -20.655 32.675 -16.612 0.141 -1.246 3.243 HCB1 RHC 30 RHC HCB2 HCB2 H 0 0 N N N -20.924 30.992 -16.610 -1.293 -0.214 3.030 HCB2 RHC 31 RHC HCG1 HCG1 H 0 0 N N N -21.935 31.061 -14.292 0.050 1.377 1.686 HCG1 RHC 32 RHC HCG2 HCG2 H 0 0 N N N -21.439 32.646 -14.037 1.485 0.346 1.898 HCG2 RHC 33 RHC HOX1 HOX1 H 0 0 N N N -18.271 33.820 -13.157 -1.950 0.118 6.798 HOX1 RHC 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 RHC C1 O1 SING N N 1 RHC C1 C2 SING N N 2 RHC C1 O4 SING N N 3 RHC C1 H1 SING N N 4 RHC O1 HO1 SING N N 5 RHC C2 O2 SING N N 6 RHC C2 C3 SING N N 7 RHC C2 H2 SING N N 8 RHC O2 HO2 SING N N 9 RHC C3 O3 SING N N 10 RHC C3 C4 SING N N 11 RHC C3 H3 SING N N 12 RHC O3 HO3 SING N N 13 RHC C4 O4 SING N N 14 RHC C4 C5 SING N N 15 RHC C4 H4 SING N N 16 RHC C5 SD SING N N 17 RHC C5 H51 SING N N 18 RHC C5 H52 SING N N 19 RHC N CA SING N N 20 RHC N HN1 SING N N 21 RHC N HN2 SING N N 22 RHC CA CB SING N N 23 RHC CA C SING N N 24 RHC CA HCA1 SING N N 25 RHC CB CG SING N N 26 RHC CB HCB1 SING N N 27 RHC CB HCB2 SING N N 28 RHC CG SD SING N N 29 RHC CG HCG1 SING N N 30 RHC CG HCG2 SING N N 31 RHC C O DOUB N N 32 RHC C OXT SING N N 33 RHC OXT HOX1 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 RHC SMILES ACDLabs 10.04 "O=C(O)C(N)CCSCC1OC(O)C(O)C1O" RHC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RHC SMILES CACTVS 3.341 "N[CH](CCSC[CH]1O[CH](O)[CH](O)[CH]1O)C(O)=O" RHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N" RHC SMILES "OpenEye OEToolkits" 1.5.0 "C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N" RHC InChI InChI 1.03 "InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1" RHC InChIKey InChI 1.03 IQFWYNFDWRYSRA-OEQWSMLSSA-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 RHC "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) ; RHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support RHC "CARBOHYDRATE ISOMER" D PDB ? RHC "CARBOHYDRATE RING" furanose PDB ? RHC "CARBOHYDRATE ANOMER" beta PDB ? RHC "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHC "Create component" 2001-09-10 RCSB RHC "Modify descriptor" 2011-06-04 RCSB RHC "Other modification" 2020-07-03 RCSB RHC "Modify name" 2020-07-17 RCSB RHC "Modify synonyms" 2020-07-17 RCSB RHC "Modify internal type" 2020-07-17 RCSB RHC "Modify linking type" 2020-07-17 RCSB RHC "Modify atom id" 2020-07-17 RCSB RHC "Modify component atom id" 2020-07-17 RCSB RHC "Modify leaving atom flag" 2020-07-17 RCSB ##