Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H16N4O3S2/c21-19-18(17(25)14-6-5-12-3-1-2-4-13(12)11-14)28-20(24-19)23-15-7-9-16(10-8-15)29(22,26)27/h1-11H,21H2,(H,23,24)(H2,22,26,27)
2 InChIKey InChI 1.03 SUFGPCLKXWRBHX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N)c4ccc(Nc1nc(c(s1)C(=O)c3cc2ccccc2cc3)N)cc4
4 SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc4ccccc4c3
5 SMILES OpenEye OEToolkits 1.7.2 c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)Nc4ccc(cc4)S(=O)(=O)N)N
6 Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc4ccccc4c3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)Nc4ccc(cc4)S(=O)(=O)N)N