Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0MR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H25ClN6O6/c1-17-25(26(32-41-17)18-7-3-4-9-24(18)40-2)28(37)34-13-11-33(12-14-34)22-16-21(23(35(38)39)15-19(22)29)31-27(36)20-8-5-6-10-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,31,36)
2 InChIKey InChI 1.03 QSXDDWUUADOGGK-UHFFFAOYSA-N
3 SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
4 SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5
5 Canonical SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
6 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5