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- ChemComp-052: N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 052
NameName: N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide

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Chemical information

Composition
Formula: C29H32N6O3 / Number of atoms: 70 / Formula weight: 512.603 / Formal charge: 0
Others

4zeg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZEG
History
Create componentApr 24, 2015
Create componentJul 29, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
CACTVS 3.385Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6

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InChI

InChI 1.03InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)

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InChIKey

InChI 1.03AKGWVDBXMHMMSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
OpenEye OEToolkits 1.9.2N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxy-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4zeg:
Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor

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