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- ChemComp-JC2: (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: JC2
NameName: (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

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Chemical information

Composition
Formula: C19H31N4O7P / Number of atoms: 62 / Formula weight: 458.446 / Formal charge: 0
Others

5mnr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MNR
History
Create componentDec 13, 2016
Initial releaseJun 21, 2017
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](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CCN)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](CCN)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C19H31N4O7P/c1-13(2)10-16(17(24)22-15(8-9-20)18(25)26)23-31(28,29)12-21-19(27)30-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t15-,16-/m0/s1

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InChIKey

InChI 1.03MUFQKMHBCUDSGW-HOTGVXAUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5mnr:
Thermolysin in complex with inhibitor JC256

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