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SummaryGeometryRelated PDB entries

WYJ

Summary
Name:[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
Formula:C16 H18 N4 O2
Formal charge:0
Formula weight:298.34 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
OpenEye OEToolkits2.0.7[(2~{S},6~{R})-6-methyl-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4
InChIInChI1.03InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyInChI1.03SSHCMXMCAMBDLI-MNOVXSKESA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4ccccc4c23
SMILESCACTVS3.385C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4ccccc4c23
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c3ncn2
SMILESOpenEye OEToolkits2.0.7CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2

223532

數據於2024-08-07公開中

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