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- ChemComp-XCG: 2-(2-BENZOFURANYL)-2-IMIDAZOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: XCG
NameName: 2-(2-benzofuranyl)-2-imidazoline

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Chemical information

Composition
Formula: C11H8N2O / Number of atoms: 22 / Formula weight: 184.194 / Formal charge: 0
Others

2xcg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XCG
History
Create componentApr 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04n1ccnc1c3oc2ccccc2c3
CACTVS 3.352[nH]1ccnc1c2oc3ccccc3c2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cc(o2)c3[nH]ccn3

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SMILES CANONICAL

CACTVS 3.352[nH]1ccnc1c2oc3ccccc3c2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cc(o2)c3[nH]ccn3

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InChI

InChI 1.03InChI=1S/C11H8N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-7H,(H,12,13)

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InChIKey

InChI 1.03VBFQIUOSXHUWCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1-benzofuran-2-yl)-1H-imidazole
OpenEye OEToolkits 1.6.12-(1-benzofuran-2-yl)-1H-imidazole

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PDB entries

Showing all 5 items

PDB-2xcg:
Tranylcypromine-inhibited human monoamine oxidase B in complex with 2- (2-benzofuranyl)-2-imidazoline

PDB-2xfn:
Human monoamine oxidase B in complex with 2-(2-benzofuranyl)-2- imidazoline

PDB-2xfo:
tranylcypromine-inhibited human monoamine oxidase B Ile199Ala mutant in complex with 2-(2-benzofuranyl)-2-imidazoline

PDB-2xfp:
Isatin-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline

PDB-2xfq:
Rasagiline-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline

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