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BioLiP Library

PDB CCD ID: CML
Number of entries in BioLiP: 0
Chemical formula: C7 H11 N O6 S
InChI: InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKey: XPKKFTKCRVIDAG-IMJSIDKUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)C(N)CSC(C(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
CACTVS 3.341N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O
Name:(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
ZINC: ZINC000005131760
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)(download the PDF file).
  • 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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