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- ChemComp-8JH: ~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pen... -

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Basic information

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

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Chemical information

Composition
Formula: C19H33N4O5P / Number of atoms: 62 / Formula weight: 428.463 / Formal charge: 0
Others

5n2z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8JH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N2Z
History
Create componentFeb 8, 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)NCCCCN
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NCCCCN)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)NCCCCN
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C19H33N4O5P/c1-15(2)12-17(18(24)21-11-7-6-10-20)23-29(26,27)14-22-19(25)28-13-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14,20H2,1-2H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1

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InChIKey

InChI 1.03NELYNJBBQIDLOY-KRWDZBQOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5n2z:
Thermolysin in complex with inhibitor JC286

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