BioLiP

PDB

BioLiP

PDB CCD ID:

6PP

Number of entries in BioLiP:

Chemical formula:

C12 H16 O2

InChI:

InChI=1S/C12H16O2/c1-3-9(2)7-8-10-5-4-6-11(13)12(10)14/h4-7,13-14H,3,8H2,1-2H3/b9-7-

InChIKey:

HZIMMWSOLFBHHZ-CLFYSBASSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1c(cccc1O)C/C=C(/C)CC
CACTVS 3.370	CCC(C)=CCc1cccc(O)c1O
OpenEye OEToolkits 1.7.2	CC/C(=C\Cc1cccc(c1O)O)/C
OpenEye OEToolkits 1.7.2	CCC(=CCc1cccc(c1O)O)C
CACTVS 3.370	CCC(\C)=C/Cc1cccc(O)c1O

Name:

3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol

ZINC:

ZINC000095921035

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).