BioLiP

PDB

BioLiP

PDB CCD ID:

U7A

Number of entries in BioLiP:

Chemical formula:

C29 H34 N4 O3 S

InChI:

InChI=1S/C29H34N4O3S/c30-19-7-20-32(21-16-25-8-3-1-4-9-25)24-29(34)33(22-17-26-10-5-2-6-11-26)23-18-27-12-14-28(15-13-27)37(31,35)36/h1-6,8-15H,7,16-18,20-24H2,(H2,31,35,36)

InChIKey:

XZPNEWBDLFUWEA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)CCc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1
ACDLabs 12.01	c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC#N)=O)CCc3ccccc3)S(N)(=O)=O

Name:

N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide

ChEMBL:

CHEMBL4649113

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).