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- ChemComp-2G9: P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((S)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2G9
NameName: P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic
Synonyms: N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C20H34N3O5P / Number of atoms: 63 / Formula weight: 427.475 / Formal charge: 0
Others

4mzn

PHQ

PGL

LEU

DCI

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: 2G9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MZN / Subcomponent: PHQ, PGL, LEU, DCI
History
Create componentOct 11, 2013
Modify synonymsNov 12, 2013
Initial releaseApr 2, 2014
Modify synonymsJun 5, 2020
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(NCC(C)CC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
CACTVS 3.385CC[CH](C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CCC(C)CNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H34N3O5P/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t16-,18-/m0/s1

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InChIKey

InChI 1.03BHKZMZPMRWFXJX-WMZOPIPTSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4mzn:
Thermolysin in complex with UBTLN59

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