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- ChemComp-2GC: P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GC
NameName: P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid
Synonyms: N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H32N3O5P / Number of atoms: 64 / Formula weight: 461.491 / Formal charge: 0
Others

4mwp

PHQ

PGL

LEU

PEA

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: 2GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MWP / Subcomponent: PHQ, PGL, LEU, PEA
History
Create componentOct 11, 2013
Modify synonymsNov 12, 2013
Initial releaseApr 2, 2014
Other modificationApr 17, 2018
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 12.01C(OC(=O)NCP(NC(CC(C)C)C(=O)NCCc1ccccc1)(=O)O)c2ccccc2
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C23H32N3O5P/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30)/t21-/m0/s1

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InChIKey

InChI 1.03YDQXQNYYSTUPNL-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide
OpenEye OEToolkits 1.7.6N-[(2S)-4-methyl-1-oxidanylidene-1-(2-phenylethylamino)pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

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PDB entries

Showing all 1 items

PDB-4mwp:
Thermolysin in complex with UBTLN46

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