Chemical Components in the PDB

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GM6 : Summary

Code

GM6

One-letter code

X

Molecule name

3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE

Synonyms

GM6001

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide
OpenEye OEToolkits 1.5.0 (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-methylamino-1-oxo-propan-2-yl]-2-(2-methylpropyl)butanediamide

Formula

C20 H28 N4 O4

Formal charge

0

Molecular weight

388.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)CC(C(=O)NC(C(=O)NC)Cc2c1ccccc1nc2)CC(C)C
SMILES CACTVS 3.341 CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)CC(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CC(=O)NO)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC
Canonical SMILES CACTVS 3.341 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC

IUPAC InChI

InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

IUPAC InChI key

NITYDPDXAAFEIT-DYVFJYSZSA-N
GM6

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned