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SummaryGeometryRelated PDB entries

FKV

Summary
Name:3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Formula:C16 H12 F6 N4 O2
Formal charge:0
Formula weight:406.282 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
OpenEye OEToolkits2.0.61-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-3-[2,2,2-tris(fluoranyl)ethyl]-7~{H}-pyrazolo[3,4-d]pyrimidine-4,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F
InChIInChI1.03InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1
InChIKeyInChI1.03OQMRFLKHFNZIRH-ZETCQYMHSA-N
SMILES_CANONICALCACTVS3.385C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
SMILESCACTVS3.385C[CH](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
SMILESOpenEye OEToolkits2.0.6CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3

218853

PDB entries from 2024-04-24

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