Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0MS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20BrClN4O2/c1-13-11-15(22)12-24-20(13)26-7-9-27(10-8-26)21(28)18-14(2)29-25-19(18)16-5-3-4-6-17(16)23/h3-6,11-12H,7-10H2,1-2H3
2 InChIKey InChI 1.03 FJRSKYVUWHZUJT-UHFFFAOYSA-N
3 SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
4 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br
5 Canonical SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
6 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br