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- ChemComp-KMB: 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: KMB
NameName: 2-amino-6-aminomethyl-8-phenylsulfanylmethyl-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C16H16N4OS / Number of atoms: 38 / Formula weight: 312.389 / Formal charge: 0
Others

1q66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KMB / Model coordinates PDB-ID: 1Q66
History
Create componentAug 15, 2003
Modify descriptorJun 4, 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 10.04O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3
CACTVS 3.341NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN

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SMILES CANONICAL

CACTVS 3.341NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN

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InChI

InChI 1.03InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)

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InChIKey

InChI 1.03CBFXRTSHUMEYKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.5.02-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-1q66:
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5

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