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- ChemComp-X67: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: X67
NameName: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol

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Chemical information

Composition
Formula: C9H8FN5O / Number of atoms: 24 / Formula weight: 221.191 / Formal charge: 0
Others

3qzg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QZG
History
Create componentMar 11, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Fc1cc(c(O)cc1)c2nc(nc(n2)N)N
CACTVS 3.370Nc1nc(N)nc(n1)c2cc(F)ccc2O
OpenEye OEToolkits 1.7.0c1cc(c(cc1F)c2nc(nc(n2)N)N)O

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SMILES CANONICAL

CACTVS 3.370Nc1nc(N)nc(n1)c2cc(F)ccc2O
OpenEye OEToolkits 1.7.0c1cc(c(cc1F)c2nc(nc(n2)N)N)O

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InChI

InChI 1.03InChI=1S/C9H8FN5O/c10-4-1-2-6(16)5(3-4)7-13-8(11)15-9(12)14-7/h1-3,16H,(H4,11,12,13,14,15)

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InChIKey

InChI 1.03LESNOWHOOHPPHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
OpenEye OEToolkits 1.7.02-[4,6-bis(azanyl)-1,3,5-triazin-2-yl]-4-fluoro-phenol

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PDB entries

Showing all 1 items

PDB-3qzg:
CDK2 in complex with inhibitor JWS-6-76

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