BioLiP

PDB

BioLiP

PDB CCD ID:

TR9

Number of entries in BioLiP:

Chemical formula:

C7 H8 O4

InChI:

InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1

InChIKey:

CWBLUSPNRBEFNW-BYPYZUCNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(O)=C(C(=O)C(O)C1)C
CACTVS 3.370	CC1=C(O)C(=O)C[C@H](O)C1=O
OpenEye OEToolkits 1.7.0	CC1=C(C(=O)CC(C1=O)O)O
OpenEye OEToolkits 1.7.0	CC1=C(C(=O)C[C@@H](C1=O)O)O
CACTVS 3.370	CC1=C(O)C(=O)C[CH](O)C1=O

Name:

(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione

ZINC:

ZINC000002031372

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).