BioLiP

PDB

BioLiP

PDB CCD ID:

U2Z

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O

InChI:

InChI=1S/C12H15N3O/c1-9-6-11(8-16)14-15(9)12-5-3-2-4-10(12)7-13/h2-6,16H,7-8,13H2,1H3

InChIKey:

JEGHUHKDKMLZCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(cc(n1c2c(cccc2)CN)C)CO
OpenEye OEToolkits 1.7.6	Cc1cc(nn1c2ccccc2CN)CO
CACTVS 3.385	Cc1cc(CO)nn1c2ccccc2CN

Name:

[1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol

ZINC:

ZINC000095921087

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).