BioLiP

PDB

BioLiP

PDB CCD ID:

7OD

Number of entries in BioLiP:

Chemical formula:

C8 H14 O3

InChI:

InChI=1S/C8H14O3/c1-3-7(9)5-4-6(2)8(10)11/h4,7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+/t7-/m1/s1

InChIKey:

FUDLYCKELQYCSU-PTYLAXBQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](O)CC=C(C)C(O)=O
CACTVS 3.385	CC[C@@H](O)C\C=C(C)\C(O)=O
OpenEye OEToolkits 2.0.6	CCC(CC=C(C)C(=O)O)O
OpenEye OEToolkits 2.0.6	CC[C@H](C/C=C(\C)/C(=O)O)O
ACDLabs 12.01	O=C(O)C(C)=[C@H]CC(O)CC

Name:

(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid

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).