Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B96    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
2 InChIKey InChI 1.03 MVCOAUNKQVWQHZ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
4 SMILES CACTVS 3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
6 Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5