Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)
2 InChIKey InChI 1.03 KYUWRMMQYZFHGQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO