Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZK9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
2 InChIKey InChI 1.03 GJHKKJHVSXUANP-UHFFFAOYSA-P
3 SMILES ACDLabs 10.04 Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
4 SMILES CACTVS 3.341 Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F
6 Canonical SMILES CACTVS 3.341 Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F