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SummaryGeometryRelated PDB entries

TKF

Summary
Name:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
Formula:C27 H23 F3 N6 O S
Formal charge:0
Formula weight:536.571 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
OpenEye OEToolkits2.0.7(3~{S})-~{N}-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChIInChI1.06InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1
InChIKeyInChI1.06RPVUYLFRBVBINJ-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(cc1)n2cc3c(ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)n2
SMILESCACTVS3.385FC(F)(F)c1ccc(cc1)n2cc3c(ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C(F)(F)F)n2cc3c(n2)ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6c(c5)ccs6
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(F)(F)F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc6c(c5)ccs6

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数据于2024-07-10公开中

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