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- ChemComp-1JD: (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JD
NameName: (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide

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Chemical information

Composition
Formula: C22H22ClN7O3 / Number of atoms: 55 / Formula weight: 467.908 / Formal charge: 0
Others

4ixc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IXC
History
Create componentFeb 14, 2013
Initial releaseApr 24, 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 12.01O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
CACTVS 3.370CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl

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InChI

InChI 1.03InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1

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InChIKey

InChI 1.03AAGISEXHOPCAHZ-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
OpenEye OEToolkits 1.7.6(2S)-2-[1-(3-chloranylpyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyridin-2-yl)-3-propan-2-yloxy-propanamide

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PDB entries

Showing all 1 items

PDB-4ixc:
Crystal structure of Human Glucokinase in complex with a small molecule activator.

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