Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : U0I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)
2 InChIKey InChI 1.06 QUQYRTNVRWIOMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1
4 SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
5 SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
6 Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O