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- ChemComp-7W8: 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7W8
NameName: 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile
Synonyms: 2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile

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Chemical information

Composition
Formula: C18H17FN4 / Number of atoms: 40 / Formula weight: 308.353 / Formal charge: 0
Others

7pns

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7W8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PNS
History
Create componentSep 9, 2021
Modify component comp-IDSep 16, 2021
Modify descriptorAug 22, 2022
Initial releaseSep 21, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F

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InChI

InChI 1.06InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3

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InChIKey

InChI 1.06GRLWZOYXIMBFRU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pns:
Protein kinase A catalytic subunit in complex with PKI5-24 and EN081

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