Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)
2 InChIKey InChI 1.03 NTCPUSCJDOSUEX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C