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SummaryGeometryRelated PDB entries

R14

Summary
Name:N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
Synonyms:triazole-acridine conjugate
Formula:C43 H47 N11 O2
Formal charge:0
Formula weight:749.906 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
OpenEye OEToolkits1.7.03-(diethylamino)-N-[3-[1-[6-[4-[3-[3-(diethylamino)propanoylamino]phenyl]-1,2,3-triazol-1-yl]acridin-3-yl]-1,2,3-triazol-4-yl]phenyl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3)n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6cc7)CCN(CC)CC
SMILES_CANONICALCACTVS3.370CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
SMILESCACTVS3.370CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
SMILES_CANONICALOpenEye OEToolkits1.7.0CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(c7)NC(=O)CCN(CC)CC
SMILESOpenEye OEToolkits1.7.0CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(c7)NC(=O)CCN(CC)CC
InChIInChI1.03InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56)
InChIKeyInChI1.03HZKPUBMHIBOFRM-UHFFFAOYSA-N

220760

PDB entries from 2024-06-05

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