Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 15G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
2 InChIKey InChI 1.03 GMIKNOQZLHKCFH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F
4 SMILES CACTVS 3.370 COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
5 SMILES OpenEye OEToolkits 1.7.6 COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F
6 Canonical SMILES CACTVS 3.370 COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F