Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K5Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H17N3S/c15-8-4-7-12-11(9-13(18-12)14(16)17)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,15H2,(H3,16,17)
2 InChIKey InChI 1.03 MCPMDVYDZQBIHS-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 NCCCc1sc(cc1c2ccccc2)C(N)=N
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(sc2CCCN)C(=N)N
5 Canonical SMILES CACTVS 3.385 NCCCc1sc(cc1c2ccccc2)C(N)=N
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N