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- ChemComp-8KN: (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KN
NameName: (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid

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Chemical information

Composition
Formula: C20H33N4O7P / Number of atoms: 65 / Formula weight: 472.472 / Formal charge: 0
Others

5n2x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N2X
History
Create componentFeb 9, 2017
Initial releaseJun 21, 2017
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

CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCCN)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C20H33N4O7P/c1-14(2)11-17(18(25)23-16(19(26)27)9-6-10-21)24-32(29,30)13-22-20(28)31-12-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17-/m0/s1

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InChIKey

InChI 1.03WVIBWHYQVPNZPE-IRXDYDNUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-5n2x:
Thermolysin in complex with inhibitor JC272

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