BioLiP

PDB

BioLiP

PDB CCD ID:

PNY

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O4 S

InChI:

InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

InChIKey:

ZNXZGRMVNNHPCA-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.370	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0	CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 12.01	O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO

Name:

(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide;
pantetheine;
(R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide

ChEMBL:

CHEMBL1738861

ZINC:

ZINC000003869684

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).