SEQ2FUN

BioLiP

PDB CCD ID: RHC
Number of entries in BioLiP: 1
Chemical formula: C9 H17 N O6 S
InChI: 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
InChIKey: IQFWYNFDWRYSRA-OEQWSMLSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH](O)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCSCC1OC(O)C(O)C1O
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
Name:(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;
5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO-FURAN-2,3,4-TRIOL
DrugBank: DB02321
ZINC: ZINC000004096144
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).