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A1IDN

Summary
Name:4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
Formula:C17 H23 F3 N2 O4 S2
Formal charge:0
Formula weight:440.501 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C17H23F3N2O4S2/c18-12-13(19)17-15(14(20)16(12)28(21,25)26)22(8-9-27(17,23)24)10-11-6-4-2-1-3-5-7-11/h11H,1-10H2,(H2,21,25,26)
InChIKeyInChI1.06YNPBEHKGTREACW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F
SMILES_CANONICALOpenEye OEToolkits2.0.7C1CCCC(CCC1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits2.0.7C1CCCC(CCC1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F

250359

PDB entries from 2026-03-11

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