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- ChemComp-38I: {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azab... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38I
NameName: {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C20H30BCl2N2O5 / Number of atoms: 60 / Formula weight: 460.18 / Formal charge: -1
Others

4ixu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IXU
History
Create componentFeb 12, 2013
Initial releaseDec 11, 2013
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

ACDLabs 12.01O=C(O)C(N)(C2CC3N(Cc1ccc(Cl)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(C1C[CH]2CC[CH](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCCC(C1CC2CCC(C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C20H30BCl2N2O5/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28,29)30/h3,6,9,14-16,28-30H,1-2,4-5,7-8,10-12,24H2,(H,26,27)/q-1/t14-,15+,16-,20-/m1/s1

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InChIKey

InChI 1.03KCKQBVVBSIZAMB-UIVXKWKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6[(5R)-5-azanyl-5-[(1R,5S)-8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide

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PDB entries

Showing all 1 items

PDB-4ixu:
Crystal structure of human Arginase-2 complexed with inhibitor 11d: {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)

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