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SummaryGeometryRelated PDB entries

A1A62

Summary
Name:[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol
Formula:C15 H20 N4 O
Formal charge:0
Formula weight:272.346 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol
OpenEye OEToolkits3.1.0.0[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1CC2(CCCC2)CN1c1ncnc2[NH]ccc21
InChIInChI1.06InChI=1S/C15H20N4O/c20-8-11-7-15(4-1-2-5-15)9-19(11)14-12-3-6-16-13(12)17-10-18-14/h3,6,10-11,20H,1-2,4-5,7-9H2,(H,16,17,18)/t11-/m0/s1
InChIKeyInChI1.06GRQCHKLBIAKMOS-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34
SMILESCACTVS3.385OC[CH]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCC4)C[C@H]3CO
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCC4)CC3CO

251174

PDB entries from 2026-03-25

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