BioLiP

PDB

BioLiP

PDB CCD ID:

Q6Z

Number of entries in BioLiP:

Chemical formula:

C7 H14 O2

InChI:

InChI=1S/C7H14O2/c1-5-3-2-4-6(8)7(5)9/h5-9H,2-4H2,1H3/t5-,6+,7+/m0/s1

InChIKey:

VFRVYGUCOZPHEQ-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCC[C@@H](O)[C@@H]1O
ACDLabs 12.01	OC1C(C)CCCC1O
OpenEye OEToolkits 1.9.2	CC1CCCC(C1O)O
OpenEye OEToolkits 1.9.2	C[C@H]1CCC[C@H]([C@@H]1O)O
CACTVS 3.385	C[CH]1CCC[CH](O)[CH]1O

Name:

(1R,2R,3S)-3-methylcyclohexane-1,2-diol

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).