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- ChemComp-NP8: 5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NP8
NameName: 5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one

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Chemical information

Composition
Formula: C20H23N5O2 / Number of atoms: 50 / Formula weight: 365.429 / Formal charge: 0
Others

5a5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: NP8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A5R
History
Create componentJun 20, 2015
Initial releaseJul 22, 2015
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1cncc(c1)c2cnc(NC3CCNCC3)c4NC(=O)C(=Cc24)C
OpenEye OEToolkits 1.7.6CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3)c4cc(cnc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cncc(c1)c2cnc(NC3CCNCC3)c4NC(=O)C(=Cc24)C
OpenEye OEToolkits 1.7.6CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3)c4cc(cnc4)OC

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InChI

InChI 1.03InChI=1S/C20H23N5O2/c1-12-7-16-17(13-8-15(27-2)10-22-9-13)11-23-19(18(16)25-20(12)26)24-14-3-5-21-6-4-14/h7-11,14,21H,3-6H2,1-2H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03FPQQERRFPULCIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-(5-methoxypyridin-3-yl)-3-methyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one

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PDB entries

Showing all 2 items

PDB-5a5r:
Crystal structure of human ATAD2 bromodomain in complex with 5-5- methoxypyridin-3-yl-3-methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7- naphthyridin-2-one

PDB-5a5s:
NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one

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