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SummaryGeometryRelated PDB entries

A1A8G

Summary
Name:[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
Formula:C16 H22 N4 O
Formal charge:0
Formula weight:286.372 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
OpenEye OEToolkits3.1.0.0[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21
InChIInChI1.06InChI=1S/C16H22N4O/c21-9-12-8-16(5-2-1-3-6-16)10-20(12)15-13-4-7-17-14(13)18-11-19-15/h4,7,11-12,21H,1-3,5-6,8-10H2,(H,17,18,19)/t12-/m0/s1
InChIKeyInChI1.06PLOGNNSDJGUVLL-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
SMILESCACTVS3.385OC[CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO

251801

PDB entries from 2026-04-08

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