Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZZL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
2 InChIKey InChI 1.03 HHFBDROWDBDFBR-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4
4 SMILES CACTVS 3.352 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
5 SMILES OpenEye OEToolkits 1.6.1 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
6 Canonical SMILES CACTVS 3.352 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
7 Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F