Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

SAS

Summary
Name:2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
Synonyms:SULFASALAZINE
Formula:C18 H14 N4 O5 S
Formal charge:0
Formula weight:398.393 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
OpenEye OEToolkits1.5.02-hydroxy-5-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
SMILES_CANONICALCACTVS3.341OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
SMILESCACTVS3.341OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
InChIInChI1.03InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
InChIKeyInChI1.03NCEXYHBECQHGNR-QZQOTICOSA-N

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon