BioLiP

PDB

BioLiP

PDB CCD ID:

SDO

Number of entries in BioLiP:

Chemical formula:

C19 H35 N2 O8 P S

InChI:

InChI=1S/C19H35N2O8PS/c1-14(22)5-4-6-15(23)8-11-31-12-10-20-16(24)7-9-21-18(26)17(25)19(2,3)13-29-30(27)28/h17,25,27-28H,4-13H2,1-3H3,(H,20,24)(H,21,26)/t17-/m1/s1

InChIKey:

TUVOCCHXVSLSRA-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(O)O)O
ACDLabs 12.01	O=C(NCCSCCC(=O)CCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(O)O
CACTVS 3.385	CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O
CACTVS 3.385	CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O
OpenEye OEToolkits 1.7.6	CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O

Name:

N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide

ZINC:

ZINC000263621070

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).