BioLiP

PDB

BioLiP

PDB CCD ID:

UF0

Number of entries in BioLiP:

Chemical formula:

C16 H31 N4 O11 P

InChI:

InChI=1S/C16H31N4O11P/c1-16(2,9-31-32(28,29)30-8-10(17)15(26)27)13(24)14(25)20-4-3-11(22)18-5-6-19-12(23)7-21/h10,13,21,24H,3-9,17H2,1-2H3,(H,18,22)(H,19,23)(H,20,25)(H,26,27)(H,28,29)/t10-,13-/m0/s1

InChIKey:

BKLLNZDPEYUPTK-GWCFXTLKSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CO
OpenEye OEToolkits 1.7.0	CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCNC(=O)CO)O
OpenEye OEToolkits 1.7.0	CC(C)(CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCNC(=O)CO)O
CACTVS 3.352	CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CO

Name:

O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacetyl)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine

ZINC:

ZINC000098209495

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).