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SummaryGeometryRelated PDB entries

1J4

Summary
Name:4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Formula:C27 H34 F3 N7 O3
Formal charge:0
Formula weight:561.599 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits1.7.64-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-2-fluoranyl-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C
InChIInChI1.03InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
InChIKeyInChI1.03GWRSATNRNFYMDI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILESCACTVS3.370COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
SMILESOpenEye OEToolkits1.7.6CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

224931

數據於2024-09-11公開中

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