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- ChemComp-QR4: {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: QR4
NameName: {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C11H24BN2O5 / Number of atoms: 43 / Formula weight: 275.13 / Formal charge: 1
Others

6v7d

Type: non-polymer / PDB classification: HETAIN / Three letter code: QR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V7D
History
Create componentDec 10, 2019
Initial releaseMay 6, 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

ACDLabs 12.01O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
CACTVS 3.385[NH3+][C]1([CH](CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O)=O
OpenEye OEToolkits 2.0.7[B-](CCCC1CC2C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H]2[NH2+]CC[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.7[B-](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O

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InChI

InChI 1.03InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1

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InChIKey

InChI 1.03ZNCURAYGFUECIT-YSSBGUOXSA-P

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
OpenEye OEToolkits 2.0.73-[(3~{a}~{R},4~{R},5~{S},6~{a}~{R})-4-azaniumyl-4-carboxy-2,3,3~{a},5,6,6~{a}-hexahydro-1~{H}-cyclopenta[b]pyrrol-1-ium-5-yl]propyl-tris(oxidanyl)boranuide

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PDB entries

Showing all 1 items

PDB-6v7d:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10

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