Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5BO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
2 InChIKey InChI 1.03 QERPGINNBBVVSA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
4 SMILES CACTVS 3.370 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
5 SMILES OpenEye OEToolkits 1.7.2 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C
6 Canonical SMILES CACTVS 3.370 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C