Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H7G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12ClNO5S/c15-11-5-2-6-12(14(11)19)22(20,21)16-10-4-1-3-9(7-10)8-13(17)18/h1-7,16,19H,8H2,(H,17,18)
2 InChIKey InChI 1.03 KIHNFFHPSDCHNU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc2)(=O)=O
4 SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O