BioLiP

PDB

BioLiP

PDB CCD ID:

H3E

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O

InChI:

InChI=1S/C21H17N5O/c1-25-12-17(10-22-25)19-7-8-20-21(24-19)18(14-27-20)16-9-23-26(13-16)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3

InChIKey:

IAJZCWZPVNGTMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cnn(c4)Cc5ccccc5
CACTVS 3.385	Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2

Name:

5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine

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).