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- ChemComp-YD3: 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YD3
NameName: 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one

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Chemical information

Composition
Formula: C27H34N4O4S / Number of atoms: 70 / Formula weight: 510.648 / Formal charge: 0
Others

5a83

Type: non-polymer / PDB classification: HETAIN / Three letter code: YD3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A83
History
Create componentJul 11, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
OpenEye OEToolkits 1.7.6Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5

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SMILES CANONICAL

CACTVS 3.385Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
OpenEye OEToolkits 1.7.6Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5

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InChI

InChI 1.03InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1

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InChIKey

InChI 1.03KXXIBIBXJMYWNL-ILBGXUMGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.68-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one

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PDB entries

Showing all 1 items

PDB-5a83:
Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione

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