BioLiP

PDB

BioLiP

PDB CCD ID:

O7P

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O3

InChI:

InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3

InChIKey:

WFOOODRZHBDNTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C
ACDLabs 12.01	Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
CACTVS 3.385	CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2

Name:

2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile

ChEMBL:

CHEMBL4633160

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).