Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 10K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
2 InChIKey InChI 1.03 LQBKAYJFACGUCC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4
4 SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4
6 Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4