Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1UH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H21N5OS/c24-23-21-18(10-20(29-21)17-3-1-2-14-6-9-30-22(14)17)19(12-26-23)15-11-27-28(13-15)16-4-7-25-8-5-16/h1-3,6,9-13,16,25H,4-5,7-8H2,(H2,24,26)
2 InChIKey InChI 1.03 HYMAZAOGZLVDSM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1n(cc(c1)c3c2cc(oc2c(nc3)N)c5cccc4c5scc4)C6CCNCC6
4 SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6
6 Canonical SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6