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- ChemComp-R9X: [(R)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: R9X
NameName: [(R)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid

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Chemical information

Composition
Formula: C21H30NO4P / Number of atoms: 57 / Formula weight: 391.441 / Formal charge: 0
Others

8brn

Type: non-polymer / PDB classification: HETAIN / Three letter code: R9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BRN
History
Create componentNov 28, 2022
Other modificationJul 14, 2023
Initial releaseAug 2, 2023
External linksUniChem / ChemSpider / 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 3.385CCCCCCCCCC(=O)N[CH](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)NC(c1cccc2c1cccc2)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)N[C@@H](c1cccc2c1cccc2)P(=O)(O)O

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InChI

InChI 1.06InChI=1S/C21H30NO4P/c1-2-3-4-5-6-7-8-16-20(23)22-21(27(24,25)26)19-15-11-13-17-12-9-10-14-18(17)19/h9-15,21H,2-8,16H2,1H3,(H,22,23)(H2,24,25,26)/t21-/m1/s1

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InChIKey

InChI 1.06QQNUSDSQHYRTKZ-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-8brn:
Crystal structure of red kidney bean purple acid phosphatase in complex with an alpha-aminonaphthylmethylphosphonic acid inhibitor

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