BioLiP

PDB

BioLiP

PDB CCD ID:

0X0

Number of entries in BioLiP:

Chemical formula:

C24 H34 N2 O5 S

InChI:

InChI=1S/C24H34N2O5S/c1-16(2)24(17(3)4)25-23(27)15-26(19-10-13-21(30-6)22(14-19)31-7)32(28,29)20-11-8-18(5)9-12-20/h8-14,16-17,24H,15H2,1-7H3,(H,25,27)

InChIKey:

WYLSGWZVDHQRNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC
ACDLabs 12.01	O=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)C(C)C)=O)c2ccc(c(c2)OC)OC
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC

Name:

2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide

ZINC:

ZINC000002164384

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).