BioLiP

PDB

BioLiP

PDB CCD ID:

PY1

Number of entries in BioLiP:

Chemical formula:

C17 H12 N4

InChI:

InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

InChIKey:

IBCXZJCWDGCXQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4
ACDLabs 10.04	n3ccc(c1c(nnc1)c2ncccc2)c4ccccc34

Name:

4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE

ChEMBL:

CHEMBL261454

DrugBank:

DB03921

ZINC:

ZINC000015894680

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).