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- ChemComp-79E: JC96 -

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Basic information

EntryDatabase: PDB chemical components / ID: 79E
NameName: jc96

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Chemical information

Composition
Formula: C21H35N4O6P / Number of atoms: 67 / Formula weight: 470.5 / Formal charge: 0
Others

5lwd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 79E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LWD
History
Create componentSep 15, 2016
Modify nameDec 15, 2016
Initial releaseDec 21, 2016
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](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H35N4O6P/c1-14(2)10-17(19(22)26)24-20(27)18(11-15(3)4)25-32(29,30)13-23-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H2,22,26)(H,23,28)(H,24,27)(H2,25,29,30)/t17-,18-/m0/s1

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InChIKey

InChI 1.03DYUJUGYKDAQNDY-ROUUACIJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5lwd:
Thermolysin in complex with inhibitor (JC96)

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