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SummaryGeometryRelated PDB entries

YGR

Summary
Name:(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
Formula:C31 H37 Br N4 O7
Formal charge:0
Formula weight:657.552 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
OpenEye OEToolkits2.0.7(1~{R},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC
InChIInChI1.06InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-24(38-3)34-25(16-19)39-4)27(21-17-26(40-5)35-30(43-8)28(21)41-6)22-14-18-13-20(32)9-10-23(18)33-29(22)42-7/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31-/m1/s1
InChIKeyInChI1.06HHDDKDPLFXIPBX-DLFZDVPBSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
SMILESCACTVS3.385COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O
SMILESOpenEye OEToolkits2.0.7CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O

219869

PDB entries from 2024-05-15

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