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L5N

Summary
Name:4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid
Formula:C21 H13 Cl N2 O5 S
Formal charge:0
Formula weight:440.856 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)
InChIKeyInChI1.03IOFCJSIYHLICRV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
SMILESCACTVS3.385OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O

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PDB entries from 2024-07-17

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