Chemical Components in the PDB

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0EN : Summary

Code

0EN

One-letter code

X

Molecule name

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Formula

C26 H31 N3 O3

Formal charge

0

Molecular weight

433.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3
SMILES CACTVS 3.370 CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
Canonical SMILES CACTVS 3.370 CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3

IUPAC InChI

InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1

IUPAC InChI key

JXGIYKRRPGCLFV-JOCHJYFZSA-N
0EN

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-27

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned