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SummaryGeometryRelated PDB entries

575

Summary
Name:(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
Formula:C21 H20 Br N3 O2
Formal charge:0
Formula weight:426.306 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
OpenEye OEToolkits1.5.0(4Z)-6-bromo-4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]amino]methylidene]isoquinoline-1,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4
SMILES_CANONICALCACTVS3.341Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1
SMILESCACTVS3.341Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(CN4CCCC4)cc3)c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)NC3=O)Br
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CN2CCCC2)NC=C3c4cc(ccc4C(=O)NC3=O)Br
InChIInChI1.03InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
InChIKeyInChI1.03JFEKAVPMVOLVTH-UNOMPAQXSA-N

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PDB entries from 2024-07-10

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