BioLiP

PDB

BioLiP

PDB CCD ID:

U7G

Number of entries in BioLiP:

Chemical formula:

C26 H34 N4 O4 S

InChI:

InChI=1S/C26H34N4O4S/c27-15-5-16-29(17-13-22-6-2-1-3-7-22)21-26(31)30(20-24-8-4-19-34-24)18-14-23-9-11-25(12-10-23)35(28,32)33/h1-4,6-12,19H,5,13-18,20-21,27H2,(H2,28,32,33)

InChIKey:

UAMDHZJOGXWLGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3
CACTVS 3.385	NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3
ACDLabs 12.01	c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)Cc3occc3)S(N)(=O)=O

Name:

N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide

ChEMBL:

CHEMBL4633807

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).