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SummaryGeometryRelated PDB entries

EX1

Summary
Name:2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C33 H42 N8 O3
Formal charge:0
Formula weight:598.738 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits2.0.62-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-11-propan-2-yl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C
InChIInChI1.03InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)
InChIKeyInChI1.03MARFRTLFUBVKOT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
SMILESOpenEye OEToolkits2.0.6CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C

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PDB entries from 2024-08-07

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