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- ChemComp-4U7: [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-) -

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Basic information

EntryDatabase: PDB chemical components / ID: 4U7
NameName: [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C7H15BF2NO5 / Number of atoms: 31 / Formula weight: 242.006 / Formal charge: -1
Others

3skk

ALA

Type: L-peptide linking / PDB classification: ATOMP / One letter code: A / Three letter code: 4U7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKK / Parent comp.: ALA
History
Create componentJun 28, 2011
Other modificationJul 12, 2011
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

ACDLabs 12.01FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(C(F)F)C(O)=O
OpenEye OEToolkits 1.7.2[B-](CCCCC(C(F)F)(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(C(F)F)C(O)=O
OpenEye OEToolkits 1.7.2[B-](CCCC[C@@](C(F)F)(C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1

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InChIKey

InChI 1.03MBESMFYYLXWNTB-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.2[(5S)-5-azanyl-5-[bis(fluoranyl)methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide

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PDB entries

Showing all 1 items

PDB-3skk:
Crystal structure of human arginase I in complex with the inhibitor FABH, Resolution 1.70 A, twinned structure

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