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- ChemComp-958: 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 958
NameName: 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
Synonyms: TH5427

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Chemical information

Composition
Formula: C19H21N7O3 / Number of atoms: 50 / Formula weight: 395.415 / Formal charge: 0
Others

5nqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 958 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NQR
History
Create componentApr 21, 2017
Modify synonymsApr 24, 2017
Modify synonymsMay 6, 2017
Initial releaseJan 31, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / 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 3.385CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4=O)C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4=O)C)C

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InChI

InChI 1.03InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3

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InChIKey

InChI 1.03NHRNLJPTVPQENT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5nqr:
Potent inhibitors of NUDT5 silence hormone signaling in breast cancer

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