BioLiP

PDB

BioLiP

PDB CCD ID:

RRV

Number of entries in BioLiP:

Chemical formula:

C16 H25 N O4

InChI:

InChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1

InChIKey:

VPOXPYKLLDGWBA-KGLIPLIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(CO)C(C(=O)NCCC(Cc1ccccc1)O)O
ACDLabs 12.01	O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO
CACTVS 3.385	CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1
OpenEye OEToolkits 1.7.6	CC(C)(CO)[C@H](C(=O)NCC[C@H](Cc1ccccc1)O)O
CACTVS 3.385	CC(C)(CO)[CH](O)C(=O)NCC[CH](O)Cc1ccccc1

Name:

(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide

ZINC:

ZINC000219656766

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).