BioLiP

PDB

BioLiP

PDB CCD ID:

625

Number of entries in BioLiP:

Chemical formula:

C26 H23 Cl N4 O

InChI:

InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)

InChIKey:

CERJQPWNRISSQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)OCCCC#N)Cl

Name:

4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile

ChEMBL:

CHEMBL1089137

ZINC:

ZINC000034642784

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).