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SummaryGeometryRelated PDB entries

9W1

Summary
Name:(4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
Formula:C20 H22 N6 O3
Formal charge:0
Formula weight:394.427 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
OpenEye OEToolkits2.0.6(4-azanyl-1,2,5-oxadiazol-3-yl)-[(3~{R})-3-[4-[(3-methoxyphenyl)amino]-6-methyl-pyridin-2-yl]pyrrolidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1onc(c1C(N2CC(CC2)c3cc(cc(n3)C)Nc4cc(ccc4)OC)=O)N
InChIInChI1.03InChI=1S/C20H22N6O3/c1-12-8-15(23-14-4-3-5-16(9-14)28-2)10-17(22-12)13-6-7-26(11-13)20(27)18-19(21)25-29-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H2,21,25)(H,22,23)/t13-/m1/s1
InChIKeyInChI1.03BJUGLSYIEXNITK-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=O)c4nonc4N)c1
SMILESCACTVS3.385COc1cccc(Nc2cc(C)nc(c2)[CH]3CCN(C3)C(=O)c4nonc4N)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(n1)C2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC

218853

數據於2024-04-24公開中

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