Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GJL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
2 InChIKey InChI 1.03 BPPVUXSMLBXYGG-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
4 SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
5 Canonical SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C