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- ChemComp-6QC: ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QC
NameName: ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Synonyms: JC148

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Chemical information

Composition
Formula: C21H36N3O5P / Number of atoms: 66 / Formula weight: 441.501 / Formal charge: 0
Others

5jvi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JVI
History
Create componentMay 23, 2016
Other modificationJun 2, 2016
Initial releaseDec 21, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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)NC[CH](C)C(C)C
OpenEye OEToolkits 2.0.5CC(C)CC(C(=O)NCC(C)C(C)C)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)NC[C@H](C)C(C)C
OpenEye OEToolkits 2.0.5C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C

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InChI

InChI 1.03InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1

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InChIKey

InChI 1.03JBYBUNCIQMPTHL-HKUYNNGSSA-N

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PDB entries

Showing all 2 items

PDB-5jvi:
Thermolysin in complex with JC148.

PDB-5l41:
Thermolysin in complex with JC148 (MPD cryo protectant)

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