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XX7

Summary
Name:2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
Formula:C20 H23 N O4
Formal charge:0
Formula weight:341.401 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-{[(2S)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol
OpenEye OEToolkits1.5.02-[[(2S)-2-hydroxy-3-phenanthren-9-yloxy-propyl]amino]propane-1,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
SMILES_CANONICALCACTVS3.341OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13
SMILESCACTVS3.341OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)CO)O
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O
InChIInChI1.03InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1
InChIKeyInChI1.03WXMOCMHFWHZBSU-INIZCTEOSA-N

219140

PDB entries from 2024-05-01

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