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- ChemComp-6XX: 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XX
NameName: 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

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Chemical information

Composition
Formula: C28H35F2N5O3 / Number of atoms: 73 / Formula weight: 527.606 / Formal charge: 0
Others

5lj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LJ1
History
Create componentJul 18, 2016
Initial releaseAug 31, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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 3.385CO[CH]1CNC[CH](OCC2CCC(F)(F)CC2)[CH]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35
OpenEye OEToolkits 2.0.5Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4C(CNCC4OCC5CCC(CC5)(F)F)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35
OpenEye OEToolkits 2.0.5Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4[C@H](CNC[C@H]4OCC5CCC(CC5)(F)F)OC

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InChI

InChI 1.03InChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1

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InChIKey

InChI 1.03YDPMMWAOCCOULO-JBRSBNLGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.58-[[(3~{R},4~{R},5~{S})-3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]-5-methoxy-piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one

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PDB entries

Showing all 2 items

PDB-5lj0:
Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

PDB-5lj1:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

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