Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VAB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
2 InChIKey InChI 1.03 MTRGAKUTJCSVKA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
4 SMILES CACTVS 3.385 OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
5 SMILES OpenEye OEToolkits 1.9.2 C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O