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SummaryGeometryRelated PDB entries

YHP

Summary
Name:N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
Formula:C29 H25 F4 N5 O2
Formal charge:0
Formula weight:551.535 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits2.0.7~{N}-[(4~{S},5~{S})-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxidanylidene-1-phenyl-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)C(=O)NC1C(=O)N(CC)c2c(C1c1ccc(F)cc1)c(nn2c1ccccc1)CN
InChIInChI1.03InChI=1S/C29H25F4N5O2/c1-2-37-27-24(22(16-34)36-38(27)21-9-4-3-5-10-21)23(17-11-13-20(30)14-12-17)25(28(37)40)35-26(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25H,2,16,34H2,1H3,(H,35,39)/t23-,25-/m0/s1
InChIKeyInChI1.03QEHZKPQZGREGTJ-ZCYQVOJMSA-N
SMILES_CANONICALCACTVS3.385CCN1C(=O)[C@@H](NC(=O)c2cccc(c2)C(F)(F)F)[C@@H](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5)c14
SMILESCACTVS3.385CCN1C(=O)[CH](NC(=O)c2cccc(c2)C(F)(F)F)[CH](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5)c14
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1c2c(c(nn2c3ccccc3)CN)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C(F)(F)F)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7CCN1c2c(c(nn2c3ccccc3)CN)C(C(C1=O)NC(=O)c4cccc(c4)C(F)(F)F)c5ccc(cc5)F

223532

数据于2024-08-07公开中

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