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

I84

Summary
Name:[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE
Synonyms:INHIBITOR IDD 384
Formula:C19 H22 N2 O5 S
Formal charge:0
Formula weight:390.453 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine
OpenEye OEToolkits1.5.02-[[2,6-dimethyl-4-[2-(2-methylphenyl)ethanoylamino]phenyl]sulfonylamino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C
SMILES_CANONICALCACTVS3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
SMILESCACTVS3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
InChIInChI1.03InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyInChI1.03CJKKMQCZOLCXAM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon