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- ChemComp-CWV: [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CWV
NameName: [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid

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Chemical information

Composition
Formula: C15H13BN2O2 / Number of atoms: 33 / Formula weight: 264.087 / Formal charge: 0
Others

6b77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B77
History
Create componentOct 5, 2017
Initial releaseMar 21, 2018
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 12.01B(O)(O)c3cccc(c2cc1ccnc(N)c1cc2)c3
CACTVS 3.385Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
OpenEye OEToolkits 2.0.6B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
OpenEye OEToolkits 2.0.6B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O

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InChI

InChI 1.03InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)

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InChIKey

InChI 1.03CCUGLTODPQTEBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
OpenEye OEToolkits 2.0.6[3-(1-azanylisoquinolin-6-yl)phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-6b77:
Structures of the two-chain human plasma factor XIIa co-crystallized with potent inhibitors

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