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- ChemComp-3C3: 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-O... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3C3
NameName: 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)

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Chemical information

Composition
Formula: C9H15N9O2 / Number of atoms: 35 / Formula weight: 281.275 / Formal charge: 0
Others

2cgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3C3 / Model coordinates PDB-ID: 2CGW
History
Create componentMar 9, 2006
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 10.04n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC
CACTVS 3.341CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3
OpenEye OEToolkits 1.5.0CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N

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SMILES CANONICAL

CACTVS 3.341CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3
OpenEye OEToolkits 1.5.0CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N

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InChI

InChI 1.03InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3

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InChIKey

InChI 1.03AZHWQKVREXJRBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)
OpenEye OEToolkits 1.5.04-[5-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-2-propyl-1,2,4-triazol-3-yl]-2,5-dihydro-1,2,5-oxadiazol-3-amine

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PDB entries

Showing all 1 items

PDB-2cgw:
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening

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