BioLiP

PDB

BioLiP

PDB CCD ID:

4S8

Number of entries in BioLiP:

Chemical formula:

C11 H23 N2 O6 P S

InChI:

InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,17-18,21H,3-7H2,1-2H3,(H,12,14)(H,13,16)/t9-/m0/s1

InChIKey:

RNNGKQPQDOFMRA-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.9.2	CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 12.01	P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS
CACTVS 3.385	CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.9.2	CC(C)(COP(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

Name:

N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide

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).