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- ChemComp-55M: (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 55M
NameName: (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one

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Chemical information

Composition
Formula: C20H21N3O4S / Number of atoms: 49 / Formula weight: 399.463 / Formal charge: 0
Others

5cxh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 55M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CXH
History
Create componentJul 29, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[CH](C)[CH]4CNC(=O)C4)n2
OpenEye OEToolkits 1.9.2CC(C1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
OpenEye OEToolkits 1.9.2C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3

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InChI

InChI 1.03InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1

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InChIKey

InChI 1.03OTUKQYFHRKKGEI-DGCLKSJQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
OpenEye OEToolkits 1.9.2(4R)-4-[(1R)-1-[[6-(3,4-dimethoxyphenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy]ethyl]pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-5cxh:
SYK catalytic domain complexed with a potent orally bioavailable thiazole inhibitor

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