BioLiP

PDB

BioLiP

PDB CCD ID:

7I3

Number of entries in BioLiP:

Chemical formula:

C8 H14 O4

InChI:

InChI=1S/C8H14O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/b7-6-

InChIKey:

MHACUELYCODFFE-SREVYHEPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CC\C(O)=C(O)/C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CCC(=C(C(=O)O)O)O
OpenEye OEToolkits 2.0.7	CC(C)CC/C(=C(\C(=O)O)/O)/O
CACTVS 3.385	CC(C)CCC(O)=C(O)C(O)=O

Name:

(Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid;
(Z)-2,3-dihydroxy-6-methyl-hept-2-enoate

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).