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- ChemComp-Y3M: ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3M
NameName: ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate

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Chemical information

Composition
Formula: C25H22N4O4S / Number of atoms: 56 / Formula weight: 474.532 / Formal charge: 0
Others

4uyn

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UYN
History
Create componentSep 2, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n2)cccc3)cc4)c5cn6
CACTVS 3.385CCOC(=O)c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5

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InChI

InChI 1.03InChI=1S/C25H22N4O4S/c1-2-32-24(31)23-22-13(12-26-23)20(21-16(27-22)8-5-9-17(21)30)18-10-11-19(33-18)34-25-28-14-6-3-4-7-15(14)29-25/h3-4,6-7,10-12,20,26,30H,2,5,8-9H2,1H3,(H,28,29)/t20-/m1/s1

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InChIKey

InChI 1.03POXQKNUAFHJFKI-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
OpenEye OEToolkits 1.7.6ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-oxidanyl-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate

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PDB entries

Showing all 1 items

PDB-4uyn:
SAR156497 an exquisitely selective inhibitor of Aurora kinases

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