Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JUX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
2 InChIKey InChI 1.03 DPONSKCACOZTGN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
4 SMILES CACTVS 3.385 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
5 SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
6 Canonical SMILES CACTVS 3.385 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4