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- ChemComp-8KK: ~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KK
NameName: ~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

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Chemical information

Composition
Formula: C18H31N4O5P / Number of atoms: 59 / Formula weight: 414.436 / Formal charge: 0
Others

5n2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N2T
History
Create componentFeb 9, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / ChEMBL / 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](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NCCCN)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)NCCCN
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C18H31N4O5P/c1-14(2)11-16(17(23)20-10-6-9-19)22-28(25,26)13-21-18(24)27-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13,19H2,1-2H3,(H,20,23)(H,21,24)(H2,22,25,26)/t16-/m0/s1

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InChIKey

InChI 1.03YXKYWNUEXNHFHI-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

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PDB entries

Showing all 1 items

PDB-5n2t:
Thermolysin in complex with inhibitor JC287

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