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EI9

Summary
Name:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
Formula:C21 H16 F N3 O5 S2
Formal charge:0
Formula weight:473.497 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits2.0.73-[(1-oxidanylidene-2~{H}-isoquinolin-7-yl)-(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
InChIInChI1.03InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
InChIKeyInChI1.03YZXHBGDGBOTODO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
SMILESCACTVS3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4

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PDB entries from 2024-03-27

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