BioLiP

PDB

BioLiP

PDB CCD ID:

XAG

Number of entries in BioLiP:

Chemical formula:

C13 H28 N3 O7 P S

InChI:

InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1

InChIKey:

CPTLMEGLDSUUPJ-NSHDSACASA-N

SMILES:

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

Name:

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