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SummaryGeometryRelated PDB entries

A1CVU

Summary
Name:N-[(5M)-5-(2-fluoro[1,1'-biphenyl]-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide
Formula:C26 H17 F4 N3 O4 S2
Formal charge:0
Formula weight:575.554 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-[(5M)-5-(2-fluoro[1,1'-biphenyl]-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide
OpenEye OEToolkits3.1.0.0~{N}-[5-(3-fluoranyl-4-phenyl-phenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-4-oxidanyl-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Nc1nc(c(s1)c1ccc(c2ccccc2)c(F)c1)C(F)(F)F)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChIInChI1.06InChI=1S/C26H17F4N3O4S2/c1-33-20(21(34)17-9-5-6-10-19(17)39(33,36)37)24(35)32-25-31-23(26(28,29)30)22(38-25)15-11-12-16(18(27)13-15)14-7-3-2-4-8-14/h2-13,34H,1H3,(H,31,32,35)
InChIKeyInChI1.06RGWLNBYNUAGKQX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(c4ccc(c(F)c4)c5ccccc5)c(n3)C(F)(F)F
SMILESCACTVS3.385CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(c4ccc(c(F)c4)c5ccccc5)c(n3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3nc(c(s3)c4ccc(c(c4)F)c5ccccc5)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3nc(c(s3)c4ccc(c(c4)F)c5ccccc5)C(F)(F)F

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PDB entries from 2026-08-05

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