BioLiP

PDB

BioLiP

PDB CCD ID:

PN7

Number of entries in BioLiP:

Chemical formula:

C11 H23 N2 O7 P S

InChI:

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1

InChIKey:

JDMUPRLRUUMCTL-SECBINFHSA-N

SMILES:

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

Name:

N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-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).