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SummaryGeometryRelated PDB entries

XO8

Summary
Name:2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
Formula:C30 H34 F2 N8 O3 S
Formal charge:0
Formula weight:624.705 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
OpenEye OEToolkits2.0.72-[4-[4-[(5-cyclohexylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-bis(fluoranyl)phenyl]-1,2,3-triazol-2-yl]-1-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2c2cccnc2)cc1F)N1CC(C)OC(C)C1
InChIInChI1.06InChI=1S/C30H34F2N8O3S/c1-19-15-38(16-20(2)43-19)29(41)17-39-34-14-26(37-39)23-11-25(32)27(12-24(23)31)42-18-28-35-36-30(44-22-8-4-3-5-9-22)40(28)21-7-6-10-33-13-21/h6-7,10-14,19-20,22H,3-5,8-9,15-18H2,1-2H3/t19-,20+
InChIKeyInChI1.06JZEVLAPZAZFAHE-BGYRXZFFSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3cc(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F
SMILESCACTVS3.385C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F
SMILESOpenEye OEToolkits2.0.7CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F

247947

PDB entries from 2026-01-21

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