BioLiP

PDB

BioLiP

PDB CCD ID:

E6C

Number of entries in BioLiP:

Chemical formula:

C15 H28 N2 O5

InChI:

InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

InChIKey:

KBIWEWPGBHKYML-RYUDHWBXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C
CACTVS 3.341	CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)CC(O)=O
CACTVS 3.341	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.5.0	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)O
OpenEye OEToolkits 1.5.0	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O

Name:

N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE

DrugBank:

DB04126

ZINC:

ZINC000003874327

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).