Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RL5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)
2 InChIKey InChI 1.06 XUTVGWPXCMPLPZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O
4 SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O
6 Canonical SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O