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SummaryGeometryRelated PDB entries

RWQ

Summary
Name:[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Formula:C16 H17 F N4 O
Formal charge:0
Formula weight:300.331 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
OpenEye OEToolkits2.0.7[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChIInChI1.06InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
InChIKeyInChI1.06LEHSMGCFXRLFLE-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILESCACTVS3.385OC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)CO
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CO

223532

PDB entries from 2024-08-07

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