Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O0D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1
2 InChIKey InChI 1.03 SVGBNTOHFITEDI-MRVPVSSYSA-N
3 SMILES ACDLabs 12.01 Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc(c2)Cl
4 SMILES CACTVS 3.385 C[CH](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl
6 Canonical SMILES CACTVS 3.385 C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl