Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C2V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)
2 InChIKey InChI 1.03 WWJQERVKTFKCOB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4
4 SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
5 SMILES OpenEye OEToolkits 2.0.6 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4
6 Canonical SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4