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- ChemComp-8XT: ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XT
NameName: ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C15H20N4O2 / Number of atoms: 41 / Formula weight: 288.345 / Formal charge: 0
Others

5nhy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHY
History
Create componentMar 22, 2017
Initial releaseJul 19, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1
OpenEye OEToolkits 2.0.6CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOCC3C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1
OpenEye OEToolkits 2.0.6CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C

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InChI

InChI 1.03InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03RPMGXDCRCWWCRY-JTQLQIEISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5nhy:
BAY-707 in complex with MTH1

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