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- ChemComp-QRA: 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QRA
NameName: 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

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Chemical information

Composition
Formula: C12H24BN2O5 / Number of atoms: 44 / Formula weight: 287.14 / Formal charge: -1
Others

6v7e

Type: non-polymer / PDB classification: HETAIN / Three letter code: QRA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V7E
History
Create componentDec 11, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
CACTVS 3.385N[C]1(C[C]2(CCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.7[B-](CCCC1CC2(CCCN2)CC1(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385N[C@]1(C[C@]2(CCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.7[B-](CCC[C@H]1C[C@@]2(CCCN2)C[C@]1(C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1

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InChIKey

InChI 1.03VWVXVOZFOIRCBA-DLOVCJGASA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)
OpenEye OEToolkits 2.0.73-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-tris(oxidanyl)boranuide

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PDB entries

Showing all 1 items

PDB-6v7e:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12

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