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BioLiP

PDB CCD ID: QVA
Number of entries in BioLiP: 0
Chemical formula: C7 H11 N O7 S
InChI: InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
InChIKey: OTRWRAMGLYHJPZ-HZLVTQRSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7C([C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C(=O)O
CACTVS 3.385N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
Name:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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