Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CQS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
2 InChIKey InChI 1.03 PUMWMJFQZZVYPO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
4 SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N