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BioLiP

PDB CCD ID: HKD
Number of entries in BioLiP: 1
Chemical formula: C9 H8 O5
InChI: InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
InChIKey: KEEYDIDBXUKLPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O
ACDLabs 12.01OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O
OpenEye OEToolkits 2.0.6CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O
Name:4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
ChEMBL: CHEMBL4167809
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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