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SummaryGeometryRelated PDB entries

A1BW2

Summary
Name:(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
Formula:C23 H23 Cl2 F6 N3 O4 S
Formal charge:0
Formula weight:622.408 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
OpenEye OEToolkits3.1.0.05-[2,3-bis(chloranyl)-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}-(2-methyl-2-oxidanyl-propyl)-4-[(2~{S})-2-methylpyrrolidin-1-yl]carbonyl-1,3-thiazole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(c1nc(sc1c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O)N1CCCC1C
InChIInChI1.06InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1
InChIKeyInChI1.06ZQHVEGQHOKDZEN-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O
SMILESCACTVS3.385C[CH]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H]1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O
SMILESOpenEye OEToolkits3.1.0.0CC1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O

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PDB entries from 2026-06-17

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