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SummaryGeometryRelated PDB entries

EAF

Summary
Name:(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Formula:C25 H22 N4 O3
Formal charge:0
Formula weight:426.467 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(4~{R})-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1
InChIKeyInChI1.03OPUCTGDZUQCRQM-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CCOc1ccc(cc1)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
SMILESCACTVS3.385CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
SMILESOpenEye OEToolkits2.0.7CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O

223790

PDB entries from 2024-08-14

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