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SummaryGeometryRelated PDB entries

XBD

Summary
Name:2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C26 H28 F3 N7 O2
Formal charge:0
Formula weight:527.541 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits2.0.72-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-11-methyl-5-[2,2,2-tris(fluoranyl)ethyl]pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c5ccccc5C(N4CC(F)(F)F)=O
InChIInChI1.03InChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)
InChIKeyInChI1.03OQFCHSFVWSLDAO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C

223532

數據於2024-08-07公開中

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