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SummaryGeometryRelated PDB entries

JGR

Summary
Name:~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
Formula:C34 H35 F N2 O7 S
Formal charge:0
Formula weight:634.714 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C34H35FN2O7S/c1-7-45(40,41)36-25-8-9-29(43-32-21(4)14-24(35)15-22(32)5)26(16-25)28-18-37(6)34(39)27-17-30(44-33(27)28)23-12-19(2)31(20(3)13-23)42-11-10-38/h8-9,12-18,36,38H,7,10-11H2,1-6H3
InChIKeyInChI1.03FMOLFXOGJCZPJG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(OCCO)c(C)c5
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(OCCO)c(C)c5
SMILES_CANONICALOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cc(c(c(c4)C)OCCO)C)C)Oc5c(cc(cc5C)F)C
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cc(c(c(c4)C)OCCO)C)C)Oc5c(cc(cc5C)F)C

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건을2024-07-10부터공개중

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