Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 24R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1
2 InChIKey InChI 1.03 LYADGAGFYYXXIO-MSOLQXFVSA-N
3 SMILES ACDLabs 12.01 O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
4 SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[CH]5CCCC[CH]5N
5 SMILES OpenEye OEToolkits 1.7.2 Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N
6 Canonical SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N[C@H]5CCCC[C@H]5N