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SummaryGeometryRelated PDB entries

X30

Summary
Name:11-ethyl-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:C32 H40 N8 O3
Formal charge:0
Formula weight:584.712 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.0111-ethyl-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-ethyl-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
SMILESACDLabs12.01N1(CCN(CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3)N(C(c5c(N4CC)cccc5)=O)C)CC6)C
InChIInChI1.03InChI=1S/C32H40N8O3/c1-5-40-26-9-7-6-8-24(26)31(42)37(3)27-21-33-32(35-29(27)40)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)
InChIKeyInChI1.03GKFWANXSNUUAGB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
SMILESCACTVS3.385CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
SMILESOpenEye OEToolkits2.0.6CCN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C

222415

PDB entries from 2024-07-10

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