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SummaryGeometryRelated PDB entries

JXV

Summary
Name:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
Formula:C20 H19 N3 O3
Formal charge:0
Formula weight:349.383 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
OpenEye OEToolkits2.0.6(1~{R})-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]-1-phenyl-ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
InChIInChI1.03InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
InChIKeyInChI1.03GLHLIDXOLIDWKE-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
SMILESCACTVS3.385O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O

218500

PDB entries from 2024-04-17

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