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- ChemComp-LWJ: [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-in... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LWJ
NameName: [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone

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Chemical information

Composition
Formula: C20H16N6O / Number of atoms: 43 / Formula weight: 356.381 / Formal charge: 0
Others

3wj6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LWJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WJ6
History
Create componentOct 10, 2013
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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 12.01O=C(c1c(N)n(nc1)c3cc2nc(nc2cc3)C)c5cc4ccccc4n5
CACTVS 3.385Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4
OpenEye OEToolkits 1.7.6Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4
OpenEye OEToolkits 1.7.6Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N

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InChI

InChI 1.03InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)

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InChIKey

InChI 1.03BEMNJULZEQTDJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
OpenEye OEToolkits 1.7.6[5-azanyl-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone

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PDB entries

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PDB-5b7v:
Human FGFR1 kinase in complex with CH5183284

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