Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G1E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1
2 InChIKey InChI 1.03 CTUFUQNJXFRTNL-LLVKDONJSA-N
3 SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
4 SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N
5 Canonical SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N