Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PXF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24)
2 InChIKey InChI 1.06 ICZZEXATIFONSA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C
4 SMILES CACTVS 3.385 Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F
6 Canonical SMILES CACTVS 3.385 Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F