Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GOB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
2 InChIKey InChI 1.03 LOWPPNMRMWEKTJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N(c1ccccc1)c2ccc(N)cc2)c3cc(c(OC)cc3OC)NC(=O)CCC(=O)O
4 SMILES CACTVS 3.370 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
5 SMILES OpenEye OEToolkits 1.7.2 COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC
6 Canonical SMILES CACTVS 3.370 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC