9T6

?

Summary

Name:4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
Formula:C18 H22 N4 O2
Formal charge:0
Molecular weight:326.393 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[[(1~{S},3~{R})-5-oxidanyl-2-adamantyl]amino]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18-
InChIKeyInChI1.03DREIJXJRTLTGJC-ZKVNVPQCSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4CC5C[C@H]3CC(O)(C5)C4
SMILESCACTVS3.385NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
SMILESOpenEye OEToolkits2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3C4CC5CC3CC(C5)(C4)O
171588
PDB entries from 2020-11-25