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- ChemComp-GM6: 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: GM6
NameName: 3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-trp-methylamide
Synonyms: GM6001

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Chemical information

Composition
Formula: C20H28N4O4 / Number of atoms: 56 / Formula weight: 388.461 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GM6
History
Create componentJul 3, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NITYDPDXAAFEIT-DYVFJYSZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 6 items

PDB-1pwu:
Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases.

PDB-2dw0:
Crystal structure of VAP2 from Crotalus atrox venom (Form 2-1 crystal)

PDB-2dw1:
Crystal structure of VAP2 from Crotalus atrox venom (Form 2-2 crystal)

PDB-2e3x:
Crystal structure of Russell's viper venom metalloproteinase

PDB-2erp:
Crystal structure of vascular apoptosis-inducing protein-1(inhibitor-bound form)

PDB-4pkw:
Anthrax toxin lethal factor with bound small molecule inhibitor GM6001

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