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SummaryGeometryRelated PDB entries

L74

Summary
Name:3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine
Formula:C18 H19 Cl N4
Formal charge:0
Formula weight:326.823 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits2.0.63-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1~{H}-pyrrolo[2,3-b]pyridine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2cc1c(cnc1nc2)CN3CCN(CC3)c4ccc(Cl)cc4
InChIInChI1.03InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyInChI1.03OGJGQVFWEPNYSB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
SMILESCACTVS3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl

218500

数据于2024-04-17公开中

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