BioLiP

PDB

BioLiP

PDB CCD ID:

DVH

Number of entries in BioLiP:

Chemical formula:

C8 H14 O2

InChI:

InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m1/s1

InChIKey:

BSJHRRSHDADBTA-CSMHCCOUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1CC[C@H](C[C@@H]1O)C=C
ACDLabs 12.01	C1(CCC(\C=C)CC1O)O
OpenEye OEToolkits 2.0.6	C=C[C@@H]1CC[C@@H]([C@H](C1)O)O
OpenEye OEToolkits 2.0.6	C=CC1CCC(C(C1)O)O
CACTVS 3.385	O[CH]1CC[CH](C[CH]1O)C=C

Name:

(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol

ZINC:

ZINC000019799872

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).