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LG8

Summary
Name:3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
Formula:C28 H28 N4 O2
Formal charge:2
Formula weight:452.548 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(8R,10E)-8-[(dimethylamino)methyl]-10-[(4Z)-4-(1-methyl-3H-indolium-3-ylidene)-2,5-dioxopyrrolidin-3-ylidene]-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]indolium
OpenEye OEToolkits1.5.03-[(8R)-8-(dimethylaminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-5-ium-10-ylidene]-4-(1-methylindol-1-ium-3-ylidene)pyrrolidine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3C(=C1\C=[N+](c2ccccc12)C)C(\C(=O)N3)=C5\c4ccccc4[N+]6=C5CC(CN(C)C)CC6
SMILES_CANONICALCACTVS3.341CN(C)C[C@@H]1CC[N+]2=C(C1)\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N+](C)c6ccccc56
SMILESCACTVS3.341CN(C)C[CH]1CC[N+]2=C(C1)C(c3ccccc23)=C4C(=O)NC(=O)C4=C5C=[N+](C)c6ccccc56
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3C[C@@H](CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
SMILESOpenEye OEToolkits1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3CC(CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
InChIInChI1.03InChI=1S/C28H27N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3/q+1/p+1/b25-20+,26-24+/t17-/m1/s1
InChIKeyInChI1.03OYDDKWPGAIBVKO-JQQWWDHGSA-O

219140

PDB entries from 2024-05-01

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