BioLiP

PDB

BioLiP

PDB CCD ID:

4HH

Number of entries in BioLiP:

Chemical formula:

C14 H28 N3 O9 P S

InChI:

InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1

InChIKey:

JVRAFVIBQUUZKZ-ONGXEEELSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C
OpenEye OEToolkits 1.7.6	CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.7.6	CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.385	CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.385	CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS

Name:

4'-phosphopanthetheine-serine;
O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine

ZINC:

ZINC000087529030

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).