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BioLiP

PDB CCD ID: JYD
Number of entries in BioLiP: 6
Chemical formula: C4 H6 O4 S
InChI: InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKey: NJRXVEJTAYWCQJ-REOHCLBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)S)C(=O)O
ACDLabs 12.01C(C(=O)O)C(S)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)S)C(=O)O
CACTVS 3.385OC(=O)C[C@H](S)C(O)=O
CACTVS 3.385OC(=O)C[CH](S)C(O)=O
Name:(2S)-2-sulfanylbutanedioic acid;
thiomalate
ChEMBL: CHEMBL1741823
ZINC: ZINC000004692839
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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