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SummaryGeometryRelated PDB entries

6S3

Summary
Name:4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
Formula:C20 H22 Cl N5 O
Formal charge:0
Formula weight:383.875 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.54-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)
InChIKeyInChI1.03ZHUIPHDJCHSZFK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.5Cn1c(cc2c1nc(cc2Cl)C(=O)N)c3ccc(cc3)N4CCN(CC4)C
SMILESOpenEye OEToolkits2.0.5Cn1c(cc2c1nc(cc2Cl)C(=O)N)c3ccc(cc3)N4CCN(CC4)C

224931

PDB entries from 2024-09-11

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