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3ZG

Summary
Name:1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
Formula:C16 H18 N4 O2
Formal charge:0
Formula weight:298.34 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
OpenEye OEToolkits1.7.61-isoquinolin-6-yl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
InChIInChI1.03InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKeyInChI1.03DMIDPTCQPIJYFE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
SMILESCACTVS3.385O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
SMILESOpenEye OEToolkits1.7.6c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3

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PDB entries from 2024-07-10

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