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- ChemComp-JJR: {8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJR
NameName: {8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol

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Chemical information

Composition
Formula: C18H15N5OS / Number of atoms: 40 / Formula weight: 349.41 / Formal charge: 0
Others

5shy

Type: non-polymer / PDB classification: HETAIN / Three letter code: JJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHY
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 12.01Cc1nc(Nc2ncc(c3cccnc3)c3ccc(CO)nc23)cs1
CACTVS 3.385Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24)n1
OpenEye OEToolkits 2.0.7Cc1nc(cs1)Nc2c3c(ccc(n3)CO)c(cn2)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24)n1
OpenEye OEToolkits 2.0.7Cc1nc(cs1)Nc2c3c(ccc(n3)CO)c(cn2)c4cccnc4

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InChI

InChI 1.03InChI=1S/C18H15N5OS/c1-11-21-16(10-25-11)23-18-17-14(5-4-13(9-24)22-17)15(8-20-18)12-3-2-6-19-7-12/h2-8,10,24H,9H2,1H3,(H,20,23)

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InChIKey

InChI 1.03BBZLVHAGWDSQFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol
OpenEye OEToolkits 2.0.7[8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-pyridin-3-yl-1,7-naphthyridin-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-5shy:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(scc1Nc2ncc(c3ccc(nc23)CO)c4cccnc4)C, micromolar IC50=0.297

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