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- ChemComp-ZD9: 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: ZD9
NameName: 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C14H15N3O / Number of atoms: 33 / Formula weight: 241.288 / Formal charge: 0
Others

3sin
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SIN
History
Create componentJun 30, 2011
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 12.01O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC
CACTVS 3.370CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
OpenEye OEToolkits 1.7.2CC#CNCc1cc2c(cc1C)N=C(NC2=O)C

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SMILES CANONICAL

CACTVS 3.370CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
OpenEye OEToolkits 1.7.2CC#CNCc1cc2c(cc1C)N=C(NC2=O)C

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InChI

InChI 1.03InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)

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InChIKey

InChI 1.03VHJQNTIPWBTKDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.22,7-dimethyl-6-[(prop-1-ynylamino)methyl]-3H-quinazolin-4-one

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PDB entries

Showing all 2 items

PDB-4iol:
N10-formyltetrahydrofolate synthetase from Moorella thermoacetica with ADP/ZD9 and XPO

PDB-4jki:
Crystal Structure of N10-Formyltetrahydrofolate Synthetase with ZD9331, Formylphosphate, and ADP

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