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SummaryGeometryRelated PDB entries

A1EAH

Summary
Name:2-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol
Formula:C28 H23 N9 O2
Formal charge:0
Formula weight:517.541 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H23N9O2/c1-15-22(25(38)36(34-15)27-30-17-9-3-4-10-18(17)31-27)24(21-13-7-8-14-29-21)23-16(2)35-37(26(23)39)28-32-19-11-5-6-12-20(19)33-28/h3-14,24,38-39H,1-2H3,(H,30,31)(H,32,33)
InChIKeyInChI1.06DJSJQMABIIXJLU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O
SMILESCACTVS3.385Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C

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PDB entries from 2026-01-28

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