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SummaryGeometryRelated PDB entries

0P4

Summary
Name:N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
Formula:C17 H18 Cl2 N4
Formal charge:0
Formula weight:349.258 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
OpenEye OEToolkits1.7.6N'-(1H-benzimidazol-2-yl)-N-[[3,5-bis(chloranyl)phenyl]methyl]propane-1,3-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3
InChIInChI1.03InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
InChIKeyInChI1.03ZITVWTWUGXKZFV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1
SMILESCACTVS3.370Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl

218853

PDB entries from 2024-04-24

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