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- ChemComp-6RA: N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RA
NameName: N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine

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Chemical information

Composition
Formula: C17H17N3 / Number of atoms: 37 / Formula weight: 263.337 / Formal charge: 0
Others

8sia

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6RA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SIA
History
Create componentMay 31, 2016
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / GtoPharmacology / 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 12.01c1cccc2[NH]c(nc12)NC1CCCc2ccccc21
CACTVS 3.385C1C[CH](Nc2[nH]c3ccccc3n2)c4ccccc4C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCC2Nc3[nH]c4ccccc4n3

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SMILES CANONICAL

CACTVS 3.385C1C[C@@H](Nc2[nH]c3ccccc3n2)c4ccccc4C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC[C@H]2Nc3[nH]c4ccccc4n3

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InChI

InChI 1.06InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1

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InChIKey

InChI 1.06XZIZUQSOFMLIIR-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]-1~{H}-benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-8sia:
Cryo-EM structure of TRPM7 N1098Q mutant in GDN detergent in complex with inhibitor NS8593 in closed state

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