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- ChemComp-LUY: ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: LUY
NameName: ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine

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Chemical information

Composition
Formula: C15H15N3 / Number of atoms: 33 / Formula weight: 237.3 / Formal charge: 0
Others

5qpk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QPK
History
Create componentMar 15, 2019
Initial releaseAug 7, 2019
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

CACTVS 3.385C(Cc1ccccc1)Nc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNc2[nH]c3ccccc3n2

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SMILES CANONICAL

CACTVS 3.385C(Cc1ccccc1)Nc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNc2[nH]c3ccccc3n2

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InChI

InChI 1.03InChI=1S/C15H15N3/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H2,16,17,18)

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InChIKey

InChI 1.03OWETVOGOOABRTJ-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5qpk:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000586a

PDB-5qr7:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57299529

PDB-5s2i:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57299529

PDB-5sln:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57299529

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