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SummaryGeometryRelated PDB entries

LKG

Summary
Name:4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
Formula:C18 H14 N4 O
Formal charge:0
Formula weight:302.33 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
OpenEye OEToolkits1.5.04-[(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4
SMILES_CANONICALCACTVS3.341Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
SMILESCACTVS3.341Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
InChIInChI1.03InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChIKeyInChI1.03ZGJYGQLGSXWEMY-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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