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- ChemComp-LJ8: (2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LJ8
NameName: (2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C18H28NO5P / Number of atoms: 53 / Formula weight: 369.392 / Formal charge: 0
Others

6slf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SLF
History
Create componentAug 19, 2019
Initial releaseMar 11, 2020
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 3.385C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(CCc1ccccc1)CCP(=O)(CC(CCC(=O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CCc1ccccc1)CC[P](O)(=O)C[C@@H](CCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](CCc1ccccc1)CCP(=O)(C[C@@H](CCC(=O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1

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InChIKey

InChI 1.03QVWDMOWNQBVUFQ-GOEBONIOSA-N

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PDB entries

Showing all 1 items

PDB-6slf:
Nalpha-acylglutamine aminoacylase from Corynebacterium sp.releasing human axilla odorants co-crystallised with high affinity inhibitor

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