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- ChemComp-2F4: 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F4
NameName: 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine

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Chemical information

Composition
Formula: C24H18F2N6O / Number of atoms: 51 / Formula weight: 444.436 / Formal charge: 0
Others

4muw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2F4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUW
History
Create componentOct 7, 2013
Initial releaseOct 23, 2013
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 12.01Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
CACTVS 3.385CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
OpenEye OEToolkits 1.7.6CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
OpenEye OEToolkits 1.7.6CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F

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InChI

InChI 1.03InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)

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InChIKey

InChI 1.03WUBLYECGKVDFTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
OpenEye OEToolkits 1.7.66,7-bis(fluoranyl)-N-[4-[3-[2-(methylamino)pyridin-4-yl]pyridin-2-yl]oxyphenyl]-1H-benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-4muw:
Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor

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