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SummaryGeometryRelated PDB entries

RBO

Summary
Name:[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:C16 H16 N4 O3
Formal charge:0
Formula weight:312.323 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
OpenEye OEToolkits2.0.72-[(2~{R})-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
InChIInChI1.06InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1
InChIKeyInChI1.06XWEGCZDYAZUMMD-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
SMILESCACTVS3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@@H](C4)CC(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O

222415

PDB entries from 2024-07-10

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