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BioLiP

PDB CCD ID: GZ8
Number of entries in BioLiP: 1
Chemical formula: C8 H6 O4 S
InChI: InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,5H,(H,9,10)(H,11,12)/t5-/m1/s1
InChIKey: KNBOUYAMGNHOJT-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1C=CC(=S)C=C1C(O)=O
CACTVS 3.385OC(=O)[C@@H]1C=CC(=S)C=C1C(O)=O
OpenEye OEToolkits 2.0.6C1=CC(=S)C=C(C1C(=O)O)C(=O)O
Name:4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic 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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