Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C85    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
2 InChIKey InChI 1.03 BKUMVXIXUVYKDQ-GHXNOFRVSA-N
3 SMILES ACDLabs 10.04 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3
4 SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
5 SMILES OpenEye OEToolkits 1.5.0 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1
6 Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1