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SummaryGeometryRelated PDB entries

O0A

Summary
Name:3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
Formula:C28 H26 N4 O2
Formal charge:0
Formula weight:450.532 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
OpenEye OEToolkits2.0.73-methyl-~{N}-[(4~{S},5~{S})-3-methyl-4-(4-methylphenyl)-6-oxidanylidene-1-phenyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-5-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
InChIInChI1.03InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
InChIKeyInChI1.03WMAFBTHYXHDENE-DQEYMECFSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
SMILESCACTVS3.385Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C

227344

数据于2024-11-13公开中

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