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SummaryGeometryRelated PDB entries

232

Summary
Name:1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-ETHYL]-PIPERIDIN-4-YL]-PROPANE
Synonyms:BIS INTERCALATOR D232
Formula:C49 H56 N6 O2
Formal charge:2
Formula weight:761.008 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits1.5.010-methoxy-2-[2-[4-[3-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]propyl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN5CCC(CC5)CCCC%10CCN(CC[n+]9cc8c7c6cc(OC)ccc6nc7ccc8cc9)CC%10)C
SMILES_CANONICALCACTVS3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
SMILESCACTVS3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)CCCC6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
SMILESOpenEye OEToolkits1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)CCCC6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
InChIInChI1.03InChI=1S/C49H54N6O2/c1-56-38-8-12-44-40(30-38)48-42-32-54(24-18-36(42)6-10-46(48)50-44)28-26-52-20-14-34(15-21-52)4-3-5-35-16-22-53(23-17-35)27-29-55-25-19-37-7-11-47-49(43(37)33-55)41-31-39(57-2)9-13-45(41)51-47/h6-13,18-19,24-25,30-35H,3-5,14-17,20-23,26-29H2,1-2H3/p+2
InChIKeyInChI1.03OAPSNAJHSNYHAG-UHFFFAOYSA-P

223532

PDB entries from 2024-08-07

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