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SummaryGeometryRelated PDB entries

35E

Summary
Name:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
Formula:C22 H25 N5 O2
Formal charge:0
Formula weight:391.466 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
OpenEye OEToolkits1.9.2[1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
InChIInChI1.03InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
InChIKeyInChI1.03VIXNRMUNIQTMQR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
SMILESCACTVS3.385OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO

223532

PDB entries from 2024-08-07

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