Chemical Components in the PDB

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NBL : Summary

Code

NBL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-L-leucinamide
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

Formula

C19 H26 N4 O3

Formal charge

0

Molecular weight

358.435 Da

SMILES

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

IUPAC 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

IUPAC InChI key

IMTUSTXBVIALBC-SJORKVTESA-N
NBL

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned