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SummaryGeometryRelated PDB entries

A1BBR

Summary
Name:[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:C14 H20 N4 O
Formal charge:0
Formula weight:260.335 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OpenEye OEToolkits3.1.0.0[(2~{S})-4,4-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1CC(C)(C)CCN1c1ncnc2[NH]ccc12
InChIInChI1.06InChI=1S/C14H20N4O/c1-14(2)4-6-18(10(7-14)8-19)13-11-3-5-15-12(11)16-9-17-13/h3,5,9-10,19H,4,6-8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyInChI1.06LPPLNLCPVJHQTI-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385CC1(C)CCN([C@H](CO)C1)c2ncnc3[nH]ccc23
SMILESCACTVS3.385CC1(C)CCN([CH](CO)C1)c2ncnc3[nH]ccc23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1(CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2)C
SMILESOpenEye OEToolkits3.1.0.0CC1(CCN(C(C1)CO)c2c3cc[nH]c3ncn2)C

251174

PDB entries from 2026-03-25

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