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- ChemComp-EDH: N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EDH
NameName: N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
Synonyms: EDHS-206

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Chemical information

Composition
Formula: C18H18N4O2 / Number of atoms: 42 / Formula weight: 322.361 / Formal charge: 0
Others

5v5n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EDH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V5N
History
Create componentMay 17, 2017
Other modificationMay 18, 2017
Initial releaseAug 30, 2017
Modify synonymsMar 1, 2021
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 12.01C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N
CACTVS 3.385CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O
OpenEye OEToolkits 2.0.6CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O
OpenEye OEToolkits 2.0.6CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)

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InChIKey

InChI 1.03UOZVVPXKJGOFIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
OpenEye OEToolkits 2.0.6(~{N}3~{E})-~{N}3-(3-propyl-1~{H}-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5v5n:
Crystal structure of Takinib bound to TAK1

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