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- ChemComp-0WH: 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WH
NameName: 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
Commentinhibitor*YM

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Chemical information

Composition
Formula: C24H20F3N5O / Number of atoms: 53 / Formula weight: 451.444 / Formal charge: 0
Others

4g31

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G31
History
Create componentJul 24, 2012
Other modificationJul 24, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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 12.01FC(F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(ncnc4n(c5)C)N
CACTVS 3.370Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)

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InChIKey

InChI 1.03SIXVRXARNAVBTC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
OpenEye OEToolkits 1.7.61-[5-(4-azanyl-7-methyl-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-4g31:
Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution

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