Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W09    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1
2 InChIKey InChI 1.03 HXHWGNOIRHNHBC-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
4 SMILES CACTVS 3.385 OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F