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SummaryGeometryRelated PDB entries

F3J

Summary
Name:11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C34 H42 N8 O3
Formal charge:0
Formula weight:610.749 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.0111-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits2.0.611-cyclobutyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C(CCN(C1)C(=O)c2ccc(c(c2)OC)Nc3nc5c(cn3)N(C(=O)c4c(cccc4)N5C6CCC6)C)N7CCN(C)CC7
InChIInChI1.03InChI=1S/C34H42N8O3/c1-38-17-19-40(20-18-38)24-13-15-41(16-14-24)32(43)23-11-12-27(30(21-23)45-3)36-34-35-22-29-31(37-34)42(25-7-6-8-25)28-10-5-4-9-26(28)33(44)39(29)2/h4-5,9-12,21-22,24-25H,6-8,13-20H2,1-3H3,(H,35,36,37)
InChIKeyInChI1.03BPXUPQRJNWPFQU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCC7
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCC7

218853

PDB entries from 2024-04-24

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