BioLiP

PDB

BioLiP

PDB CCD ID:

U44

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O3 S

InChI:

InChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1

InChIKey:

YIIGMETYCAAZBV-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.385	CC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.7	CC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.385	CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 12.01	C(S)CNC(CCNC(=O)C(C(C)(C)C)O)=O

Name:

(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

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).