Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CLK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1
2 InChIKey InChI 1.03 BFLNGKUCFYKCFZ-RKDXNWHRSA-N
3 SMILES ACDLabs 10.04 ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO
4 SMILES CACTVS 3.341 Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N
6 Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N