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- ChemComp-UZG: 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UZG
NameName: 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide

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Chemical information

Composition
Formula: C22H20N4O3 / Number of atoms: 49 / Formula weight: 388.419 / Formal charge: 0
Others

6x9h

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X9H
History
Create componentJun 8, 2020
Initial releaseDec 30, 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 12.01COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n4)\C(=N)N
CACTVS 3.385COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=N)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)Oc4ccc(c(c4)OC)OC)\N

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InChI

InChI 1.03InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)

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InChIKey

InChI 1.03QMVSFWHTZQVRCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
OpenEye OEToolkits 2.0.72-[4-(3,4-dimethoxyphenoxy)phenyl]-3~{H}-benzimidazole-5-carboximidamide

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PDB entries

Showing all 1 items

PDB-6x9h:
Molecular mechanism and structural basis of small-molecule modulation of acid-sensing ion channel 1 (ASIC1)

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