BioLiP

PDB

BioLiP

PDB CCD ID:

TXI

Number of entries in BioLiP:

Chemical formula:

C10 H18 Cl N O4

InChI:

InChI=1S/C10H18ClNO4/c1-10(2,6-13)8(15)9(16)12-4-3-7(14)5-11/h8,13,15H,3-6H2,1-2H3,(H,12,16)/t8-/m0/s1

InChIKey:

ZTVXVQKLPAOIJF-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCC(=O)CCl
OpenEye OEToolkits 1.7.2	CC(C)(CO)C(C(=O)NCCC(=O)CCl)O
CACTVS 3.370	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)CCl
ACDLabs 12.01	O=C(NCCC(=O)CCl)C(O)C(C)(C)CO
OpenEye OEToolkits 1.7.2	CC(C)(CO)[C@H](C(=O)NCCC(=O)CCl)O

Name:

(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide

ZINC:

ZINC000098209474

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).