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SummaryGeometryRelated PDB entries

A1A81

Summary
Name:(2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:C13 H18 N4 O
Formal charge:0
Formula weight:246.308 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits3.1.0.0(2~{S})-3-cyclobutyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC(CC1CCC1)Nc1ncnc2[NH]ccc21
InChIInChI1.06InChI=1S/C13H18N4O/c18-7-10(6-9-2-1-3-9)17-13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,1-3,6-7H2,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyInChI1.06ZCWWPABXDZEEKQ-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385OC[C@H](CC1CCC1)Nc2ncnc3[nH]ccc23
SMILESCACTVS3.385OC[CH](CC1CCC1)Nc2ncnc3[nH]ccc23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)N[C@@H](CC3CCC3)CO
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)NC(CC3CCC3)CO

251422

PDB entries from 2026-04-01

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