Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0KU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23ClN4O3S/c1-11-15(10-25)28-19(22-11)16(14-4-2-3-9-21-14)24-18(27)17(26)23-13-7-5-12(20)6-8-13/h5-8,14,16,21,25H,2-4,9-10H2,1H3,(H,23,26)(H,24,27)/t14-,16-/m0/s1
2 InChIKey InChI 1.03 XEDSYSDQIUMILN-HOCLYGCPSA-N
3 SMILES ACDLabs 12.01 O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
4 SMILES CACTVS 3.370 Cc1nc(sc1CO)[CH](NC(=O)C(=O)Nc2ccc(Cl)cc2)[CH]3CCCCN3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CO
6 Canonical SMILES CACTVS 3.370 Cc1nc(sc1CO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CO