Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ESJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
2 InChIKey InChI 1.03 BJGNCJDXODQBOB-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
4 SMILES CACTVS 3.385 OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O