BioLiP

PDB

BioLiP

PDB CCD ID:

YJI

Number of entries in BioLiP:

Chemical formula:

C13 H27 N2 O8 P S

InChI:

InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1

InChIKey:

IGYAFBQHDWNTQK-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO
ACDLabs 12.01	O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O

Name:

N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-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).