BioLiP

PDB

BioLiP

PDB CCD ID:

KP6

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O

InChI:

InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3

InChIKey:

QESMYIFDOLAREQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OCCc1c(nn(c1C)C)C
CACTVS 3.385	Cn1nc(C)c(CCO)c1C
OpenEye OEToolkits 1.9.2	Cc1c(c(n(n1)C)C)CCO

Name:

2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol

ZINC:

ZINC000019090604

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).