BioLiP

PDB

BioLiP

PDB CCD ID:

2WF

Number of entries in BioLiP:

Chemical formula:

C18 H15 N3 O

InChI:

InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)

InChIKey:

PGKFRHOTYGEBDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4
CACTVS 3.385	O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
ACDLabs 12.01	O=C(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4

Name:

N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide

ChEMBL:

CHEMBL3410100

ZINC:

ZINC000230838457

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).