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- ChemComp-7Z9: 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Z9
NameName: 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
Synonyms: Nolatrexed; 2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C14H12N4OS / Number of atoms: 32 / Formula weight: 284.336 / Formal charge: 0
Others

5x67

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X67
History
Create componentFeb 23, 2017
Initial releaseJun 28, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)

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InChIKey

InChI 1.03XHWRWCSCBDLOLM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5x67:
Human thymidylate synthase in complex with dUMP and nolatrexed

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