BioLiP

PDB

BioLiP

PDB CCD ID:

PF6

Number of entries in BioLiP:

Chemical formula:

C25 H20 N4 O

InChI:

InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)

InChIKey:

RQDDHVVAAJVVKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5
ACDLabs 10.04	n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5
CACTVS 3.341	C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4

Name:

2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

ChEMBL:

CHEMBL562317

DrugBank:

DB08384

ZINC:

ZINC000043071709

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).