BioLiP

PDB

BioLiP

PDB CCD ID:

0JR

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O4

InChI:

InChI=1S/C15H23N3O4/c1-15(2,10-19)13(21)14(22)17-7-5-12(20)18-9-11-4-3-6-16-8-11/h3-4,6,8,13,19,21H,5,7,9-10H2,1-2H3,(H,17,22)(H,18,20)/t13-/m0/s1

InChIKey:

VXNNKPMWKMAMDX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O
ACDLabs 12.01	O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO
CACTVS 3.370	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6	CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O

Name:

(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide

ChEMBL:

CHEMBL3291285

ZINC:

ZINC000095920988

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).