Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 10N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
2 InChIKey InChI 1.03 IFWXGGDEGREJOB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
4 SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C
6 Canonical SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C