BioLiP

PDB

BioLiP

PDB CCD ID:

ED7

Number of entries in BioLiP:

Chemical formula:

C28 H29 N5 O2 S

InChI:

InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3

InChIKey:

OERKOZXSGCATSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
CACTVS 3.341	Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
ACDLabs 10.04	N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4
OpenEye OEToolkits 1.5.0	Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4

Name:

N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide

ZINC:

ZINC000039187972

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).