BioLiP

PDB

BioLiP

PDB CCD ID:

WE1

Number of entries in BioLiP:

Chemical formula:

C20 H27 N5 O3 S

InChI:

InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1

InChIKey:

DBKPEQXYKJIJBQ-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
OpenEye OEToolkits 2.0.7	CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3
CACTVS 3.385	CC[C](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
ACDLabs 12.01	n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3
OpenEye OEToolkits 2.0.7	CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3

Name:

4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide

ZINC:

ZINC000058438409

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).