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SummaryGeometryRelated PDB entries

R8G

Summary
Name:2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:C46 H72 N12 O4
Formal charge:0
Formula weight:857.142 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN8CCN(C)CC8
InChIInChI1.03InChI=1S/C46H72N12O4/c1-49-17-25-53(26-18-49)11-5-9-47-37-33-35-40-39-36(44(60)57(45(61)41(37)39)15-7-13-55-29-21-51(3)22-30-55)34-38(48-10-6-12-54-27-19-50(2)20-28-54)42(40)46(62)58(43(35)59)16-8-14-56-31-23-52(4)24-32-56/h33-34,47-48H,5-32H2,1-4H3
InChIKeyInChI1.03KISMKSDSZPCOMD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
SMILESCACTVS3.370CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCN(CC6)C)NCCCN7CCN(CC7)C)CCCN8CCN(CC8)C
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCN(CC6)C)NCCCN7CCN(CC7)C)CCCN8CCN(CC8)C

222415

数据于2024-07-10公开中

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