Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
2 InChIKey InChI 1.03 LCMQASKUJYHHDV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3