Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1O1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
2 InChIKey InChI 1.03 ZZUNAJGLWXHEFZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O