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SummaryGeometryRelated PDB entries

6KO

Summary
Name:[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
Formula:C18 H19 N5 O3
Formal charge:0
Formula weight:353.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
OpenEye OEToolkits2.0.4[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4
InChIInChI1.03InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1
InChIKeyInChI1.03QRTGQCHFTKWKOO-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34
SMILESCACTVS3.385COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34
SMILES_CANONICALOpenEye OEToolkits2.0.4COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4
SMILESOpenEye OEToolkits2.0.4COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4

219140

PDB entries from 2024-05-01

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