BioLiP

PDB

BioLiP

PDB CCD ID:

7FI

Number of entries in BioLiP:

Chemical formula:

C8 H16 O4

InChI:

InChI=1S/C8H16O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1

InChIKey:

GGZLDTFSYRKUEP-RNFRBKRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CC[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CCC(C(C(=O)O)O)O
CACTVS 3.385	CC(C)CC[C@@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC[C@H]([C@H](C(=O)O)O)O

Name:

(2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid;
2R,3R-2,3-dihydroxy-6-methyl-heptanoate

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).