Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 535    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3
2 InChIKey InChI 1.03 LBBSFTFSJPJBTL-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 O=C(OCC)c1sc2nccn2c1C
4 SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
5 SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C
6 Canonical SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C