Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AVE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
2 InChIKey InChI 1.03 NWQGDIBCFLDHDO-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
4 SMILES CACTVS 3.341 OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
6 Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F