Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0KW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1
2 InChIKey InChI 1.03 CXKXTRRHRJSSBG-RDJZCZTQSA-N
3 SMILES ACDLabs 12.01 O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
4 SMILES CACTVS 3.370 Cc1nc(sc1CCO)[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)CCO
6 Canonical SMILES CACTVS 3.370 Cc1nc(sc1CCO)[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)CCO