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- ChemComp-3Q6: tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Q6
NameName: tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate

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Chemical information

Composition
Formula: C22H30N8O2 / Number of atoms: 62 / Formula weight: 438.526 / Formal charge: 0
Others

3qd4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Q6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QD4
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 12.01O=C(OC(C)(C)C)NC4CC(C)CN(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4
CACTVS 3.370C[CH]1C[CH](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC1CC(CN(C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1C[C@H](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@H](C[N@](C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1

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InChIKey

InChI 1.03YEIVLMDWYXFKHN-TZMCWYRMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
OpenEye OEToolkits 1.7.0tert-butyl N-[(1S,3R,5R)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-5-methyl-piperidin-3-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3qd4:
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate

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