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- ChemComp-12Y: (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 12Y
NameName: (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline

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Chemical information

Composition
Formula: C22H24N4O5S / Number of atoms: 56 / Formula weight: 456.515 / Formal charge: 0
Others

3p8o

PRO

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 12Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P8O / Parent comp.: PRO
History
Create componentOct 1, 2012
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(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C
CACTVS 3.370COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC4CC(NC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](NC4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24N4O5S/c1-11(2)20(27)26-22-25-18(10-32-22)16-8-19(31-13-7-17(21(28)29)23-9-13)14-5-4-12(30-3)6-15(14)24-16/h4-6,8,10-11,13,17,23H,7,9H2,1-3H3,(H,28,29)(H,25,26,27)/t13-,17+/m1/s1

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InChIKey

InChI 1.03IKWNXRAYNMPEFW-DYVFJYSZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
OpenEye OEToolkits 1.7.6(2S,4R)-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

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