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- ChemComp-50Y: N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 50Y
NameName: N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

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Chemical information

Composition
Formula: C22H30N6O2 / Number of atoms: 60 / Formula weight: 410.513 / Formal charge: 0
Others

5cf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CF4
History
Create componentJul 8, 2015
Initial releaseAug 26, 2015
External linksUniChem / ChemSpider / 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 12.01CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4
CACTVS 3.385CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5

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SMILES CANONICAL

CACTVS 3.385CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5

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InChI

InChI 1.03InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25)

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InChIKey

InChI 1.03LGLQLJMRIVMMGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-5cf4:
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE

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