Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 95D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)
2 InChIKey InChI 1.03 VFOPPFUYTVDUEG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
4 SMILES CACTVS 3.385 Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
5 SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
6 Canonical SMILES CACTVS 3.385 Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br