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Q1S

Summary
Name:N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
Formula:C20 H21 N5 O2
Formal charge:0
Formula weight:363.413 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
OpenEye OEToolkits2.0.7~{N}-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]isoquinolin-1-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3ccccc3ccn4
InChIInChI1.03InChI=1S/C20H21N5O2/c1-23-10-12-24(13-11-23)19-7-6-16(25(26)27)14-18(19)22-20-17-5-3-2-4-15(17)8-9-21-20/h2-9,14H,10-13H2,1H3,(H,21,22)
InChIKeyInChI1.03BAIHXTXZZNBSED-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]

217705

PDB entries from 2024-03-27

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