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- ChemComp-G5C: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5C
NameName: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C19H19N7O2 / Number of atoms: 47 / Formula weight: 377.4 / Formal charge: 0
Others

7clh

Type: non-polymer / PDB classification: HETAIN / Three letter code: G5C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CLH
History
Create componentJul 23, 2020
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
OpenEye OEToolkits 2.0.7CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N

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SMILES CANONICAL

CACTVS 3.385CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
OpenEye OEToolkits 2.0.7CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N

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InChI

InChI 1.03InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)

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InChIKey

InChI 1.03MOBTUTZGYGGLCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7clh:
Crystal structure of TTK kinase domain in complex with compound 19

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