BioLiP

PDB

BioLiP

PDB CCD ID:

A1A09

Number of entries in BioLiP:

Chemical formula:

C22 H33 N3 O5

InChI:

InChI=1S/C22H33N3O5/c1-15(2)11-19(25-22(29)30-14-16-7-4-3-5-8-16)21(28)24-18(13-26)12-17-9-6-10-23-20(17)27/h3-5,7-8,15,17-19,26H,6,9-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1

InChIKey:

STPDARUYNFKYNM-FHWLQOOXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCCNC2=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCCNC1=O)CO)NC(=O)OCc2ccccc2
CACTVS 3.385	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCCNC2=O
ACDLabs 12.01	CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCNC1=O)CO
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)CO)NC(=O)OCc2ccccc2

Name:

N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-leucinamide

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).