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SummaryGeometryRelated PDB entries

A1A6P

Summary
Name:(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
Formula:C11 H14 N4 O2
Formal charge:0
Formula weight:234.254 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
OpenEye OEToolkits3.1.0.0(3~{R},5~{R})-5-(hydroxymethyl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1CC(O)CN1c1ncnc2[NH]ccc12
InChIInChI1.06InChI=1S/C11H14N4O2/c16-5-7-3-8(17)4-15(7)11-9-1-2-12-10(9)13-6-14-11/h1-2,6-8,16-17H,3-5H2,(H,12,13,14)/t7-,8-/m1/s1
InChIKeyInChI1.06XHMIZBMJEPIERJ-HTQZYQBOSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1C[C@@H](O)CN1c2ncnc3[nH]ccc23
SMILESCACTVS3.385OC[CH]1C[CH](O)CN1c2ncnc3[nH]ccc23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3CO)O
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3CC(CC3CO)O

250835

PDB entries from 2026-03-18

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