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SummaryGeometryRelated PDB entries

ERS

Summary
Name:(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
Formula:C20 H24 N6 O4
Formal charge:0
Formula weight:412.442 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol (non-preferred name)
OpenEye OEToolkits2.0.6(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5
InChIInChI1.03InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChIKeyInChI1.03FVRJZHPJEJJPPT-WVSUBDOOSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O

222415

PDB entries from 2024-07-10

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