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F76

Summary
Name:2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
Formula:C23 H23 N3 O5 S
Formal charge:0
Formula weight:453.511 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
OpenEye OEToolkits1.7.6[2-oxidanylidene-2-[(4-sulfamoylphenyl)amino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
InChIInChI1.03InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
InChIKeyInChI1.03CZNAHALNBRNZRG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N

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PDB entries from 2024-03-27

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