SEQ2FUN

BioLiP

PDB CCD ID: A1CRT
Number of entries in BioLiP: 0
Chemical formula: C7 H13 N O5 S
InChI: InChI=1S/C7H13NO5S/c9-5(1-2-6(10)11)8-4(3-14)7(12)13/h4-5,8-9,14H,1-3H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey: GAKVQEZYVVQDTG-WHFBIAKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C(CC(=O)O)C(NC(CS)C(=O)O)O
OpenEye OEToolkits 3.1.0.0C(CC(=O)O)[C@@H](N[C@@H](CS)C(=O)O)O
CACTVS 3.385O[C@@H](CCC(O)=O)N[C@@H](CS)C(O)=O
ACDLabs 14.52OC(=O)C(NC(O)CCC(=O)O)CS
CACTVS 3.385O[CH](CCC(O)=O)N[CH](CS)C(O)=O
Name:(4S)-4-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-4-hydroxybutanoic acid
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).