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- ChemComp-3Q2: 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-inda... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Q2
NameName: 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine

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Chemical information

Composition
Formula: C16H19N7O / Number of atoms: 43 / Formula weight: 325.368 / Formal charge: 0
Others

3qcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Q2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QCX
History
Create componentJan 18, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N
CACTVS 3.370C[CH]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
OpenEye OEToolkits 1.7.0CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
OpenEye OEToolkits 1.7.0C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N

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InChI

InChI 1.03InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1

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InChIKey

InChI 1.03WNVXQKKSIHKYCX-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine
OpenEye OEToolkits 1.7.06-[2-azanyl-6-[(3R,4S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2H-indazol-3-amine

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PDB entries

Showing all 1 items

PDB-3qcx:
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine

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