Chemical Components in the PDB

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0GR : Summary

Code

0GR

One-letter code

X

Molecule name

N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Formula

C22 H25 N3 O5

Formal charge

0

Molecular weight

411.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3

IUPAC InChI

InChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1

IUPAC InChI key

ULCATSBNAQXWKO-ROUUACIJSA-N

Has sub-components

FOA , LEU , TRP
0GR

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned