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- ChemComp-6K4: N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6K4
NameName: N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide

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Chemical information

Composition
Formula: C23H22ClN7O3 / Number of atoms: 56 / Formula weight: 479.919 / Formal charge: 0
Others

5jfx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6K4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JFX
History
Create componentApr 20, 2016
Initial releaseMar 1, 2017
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4
CACTVS 3.385CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
OpenEye OEToolkits 2.0.4CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
OpenEye OEToolkits 2.0.4CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)

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InChIKey

InChI 1.03BPIWZDNVMQQBQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
OpenEye OEToolkits 2.0.4~{N}-[5-[2-azanyl-7-(2-methyl-1-oxidanyl-propan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]carbonylpyridin-3-yl]-2-(5-chloranylpyridin-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5jfx:
Crystal structure of TrkA in complex with PF-06273340

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