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- ChemComp-JPH: 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JPH
NameName: 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

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Chemical information

Composition
Formula: C17H17N5O3 / Number of atoms: 42 / Formula weight: 339.349 / Formal charge: 0
Others

6r1p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JPH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R1P
History
Create componentMar 14, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / 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 3.385CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
OpenEye OEToolkits 2.0.7CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
OpenEye OEToolkits 2.0.7CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4

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InChI

InChI 1.03InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)

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InChIKey

InChI 1.03HUPUXSMUAITIDA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r1p:
EthR ligand complex

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