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- ChemComp-X7A: [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)bora... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7A
NameName: [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C13H28BN2O5 / Number of atoms: 49 / Formula weight: 303.183 / Formal charge: -1
Others

4hww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HWW
History
Create componentNov 16, 2012
Initial releaseMar 20, 2013
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 12.01O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1

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InChIKey

InChI 1.03SCRPJEVETAWLOZ-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6[(5R)-5-azanyl-5-carboxy-7-piperidin-1-yl-heptyl]-tris(oxidanyl)boranuide

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PDB entries

Showing all 4 items

PDB-4hww:
Crystal structure of human Arginase-1 complexed with inhibitor 9

PDB-4hze:
Crystal structure of human Arginase-2 complexed with inhibitor 9

PDB-4q3s:
Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABHPE

PDB-5hj9:
Crystal structure of Leishmania mexicana arginase in complex with inhibitor ABHPE

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