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- ChemComp-WRG: (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: WRG
NameName: (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C20H30N6O5 / Number of atoms: 61 / Formula weight: 434.489 / Formal charge: 0
Others

3chd

ACE

VR0

MEA

Type: peptide-like / PDB classification: HETAIN / Three letter code: WRG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CHD / Subcomponent: ACE, VR0, MEA
History
Create componentMar 11, 2008
Other modificationNov 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
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 12.01O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.5CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C)C(Cc1ccccc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.5[H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C)/NC(=O)NC

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InChI

InChI 1.03InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1

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InChIKey

InChI 1.03NXHZAKRRBAPHDQ-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine
OpenEye OEToolkits 1.7.0(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-3chd:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with dipeptide

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