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- ChemComp-GS2: 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GS2
NameName: 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide

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Chemical information

Composition
Formula: C27H27FN8O3 / Number of atoms: 66 / Formula weight: 530.553 / Formal charge: 0
Others

3ekk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GS2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EKK
History
Create componentSep 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=C(n2c1cc(c(OC)cc1cc2)Nc3nc5c(c(n3)Nc4cccc(F)c4C(=O)NC)ccn5)CN(C)C
CACTVS 3.341CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
OpenEye OEToolkits 1.5.0CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
OpenEye OEToolkits 1.5.0CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC

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InChI

InChI 1.03InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)

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InChIKey

InChI 1.03DESOLSKAHZZIGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
OpenEye OEToolkits 1.5.02-[[2-[[1-(2-dimethylaminoethanoyl)-5-methoxy-indol-6-yl]amino]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-3ekk:
Insulin receptor kinase complexed with an inhibitor

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