BioLiP

PDB

BioLiP

PDB CCD ID:

NBL

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O3

InChI:

InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1

InChIKey:

IMTUSTXBVIALBC-SJORKVTESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#CN2CCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCc2ccccc2
CACTVS 3.341	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N
CACTVS 3.341	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CCN(C2)C#N

Name:

N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE

DrugBank:

DB03456

ZINC:

ZINC000012503669

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).