Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CLM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
2 InChIKey InChI 1.03 WIIZWVCIJKGZOK-RKDXNWHRSA-N
3 SMILES ACDLabs 10.04 ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
4 SMILES CACTVS 3.341 OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.341 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]