Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XQU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C11H14Cl2N2O4/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(15-19)4-2-6/h1-4,8-10,15-17,19H,5H2,(H,14,18)/t8-,9-/m1/s1
2 InChIKey InChI 1.06 BLAGYAGCQKHABH-RKDXNWHRSA-N
3 SMILES ACDLabs 12.01 ONc1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
4 SMILES CACTVS 3.385 OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO
6 Canonical SMILES CACTVS 3.385 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO