Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5BD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H24N4O4/c1-25(2)11-19(27)23-13-5-7-15-17(9-13)22(30)18-10-14(6-8-16(18)21(15)29)24-20(28)12-26(3)4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)
2 InChIKey InChI 1.03 BQUQDCVNESTXAU-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc3ccc2C(=O)c1c(cc(cc1)NC(=O)CN(C)C)C(=O)c2c3)CN(C)C
4 SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1
5 SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C
6 Canonical SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C