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- ChemComp-89X: (2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89X
NameName: (2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide

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Chemical information

Composition
Formula: C22H28N4O4 / Number of atoms: 58 / Formula weight: 412.482 / Formal charge: 0
Others

5xm7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 89X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XM7
History
Create componentMay 24, 2017
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N[CH](C(=O)NO)c2ccccc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO)c2ccccc2
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2

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InChI

InChI 1.03InChI=1S/C22H28N4O4/c1-15(2)13-18(24-22(29)23-14-16-9-5-3-6-10-16)20(27)25-19(21(28)26-30)17-11-7-4-8-12-17/h3-12,15,18-19,30H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H2,23,24,29)/t18-,19+/m0/s1

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InChIKey

InChI 1.03HNVHIABPJCVMFJ-RBUKOAKNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-4-methyl-~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide

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PDB entries

Showing all 1 items

PDB-5xm7:
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-N-hydroxy-4-methylpentanamide

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