BioLiP

PDB

BioLiP

PDB CCD ID:

ENW

Number of entries in BioLiP:

Chemical formula:

C13 H23 F N2 O6

InChI:

InChI=1S/C13H23FN2O6/c1-13(2,8-17)11(20)12(21)16-4-3-9(18)15-5-6-22-10(19)7-14/h11,17,20H,3-8H2,1-2H3,(H,15,18)(H,16,21)/t11-/m1/s1

InChIKey:

ONWRIDRSVIZQIL-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF)O
OpenEye OEToolkits 1.7.0	CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)O
CACTVS 3.370	CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF
ACDLabs 12.01	O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CF
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(=O)CF

Name:

2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate;
Fluoroacetyl oxa(dethia)-pantetheine

ZINC:

ZINC000058650414

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).