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SummaryGeometryRelated PDB entries

R2L

Summary
Name:(4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C17 H18 Cl N3 O2
Formal charge:0
Formula weight:331.797 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{R})-6-chloranyl-~{N}-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1c(NC)cncc1NC(=O)C1CCOc2ccc(Cl)cc21
InChIInChI1.06InChI=1S/C17H18ClN3O2/c1-10-14(19-2)8-20-9-15(10)21-17(22)12-5-6-23-16-4-3-11(18)7-13(12)16/h3-4,7-9,12,19H,5-6H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyInChI1.06BKFTUQOQWCYOPO-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385CNc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c1C
SMILESCACTVS3.385CNc1cncc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl)NC
SMILESOpenEye OEToolkits2.0.7Cc1c(cncc1NC(=O)C2CCOc3c2cc(cc3)Cl)NC

222415

PDB entries from 2024-07-10

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