Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N8A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)
2 InChIKey InChI 1.03 BTQJGTGBPQIYNN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O
4 SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N