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SummaryGeometryRelated PDB entries

CQD

Summary
Name:6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
Formula:C15 H16 Cl N3 O3
Formal charge:0
Formula weight:321.759 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
OpenEye OEToolkits1.7.66-chloranyl-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
InChIInChI1.03InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
InChIKeyInChI1.03BMKPVDQDJQWBPD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
SMILESCACTVS3.370ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3
SMILESOpenEye OEToolkits1.7.6c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3

218853

PDB entries from 2024-04-24

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