BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5U

Number of entries in BioLiP:

Chemical formula:

C24 H23 N3 O

InChI:

InChI=1S/C24H23N3O/c1-17-2-6-21(7-3-17)24-23(20-8-4-18(13-25)5-9-20)12-22(15-27-24)28-16-19-10-11-26-14-19/h2-9,12,15,19,26H,10-11,14,16H2,1H3/t19-/m1/s1

InChIKey:

IQVDLEXWAPYWDT-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1)c2c(cc(cn2)OC[C@@H]3CCNC3)c4ccc(cc4)C#N
CACTVS 3.385	Cc1ccc(cc1)c2ncc(OC[CH]3CCNC3)cc2c4ccc(cc4)C#N
CACTVS 3.385	Cc1ccc(cc1)c2ncc(OC[C@@H]3CCNC3)cc2c4ccc(cc4)C#N
ACDLabs 14.52	N#Cc1ccc(cc1)c1cc(cnc1c1ccc(C)cc1)OCC1CCNC1
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNC3)c4ccc(cc4)C#N

Name:

4-[2-(4-methylphenyl)-5-{[(3R)-pyrrolidin-3-yl]methoxy}pyridin-3-yl]benzonitrile

ChEMBL:

CHEMBL3134377

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).