Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 03Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
2 InChIKey InChI 1.03 XPUIECRALWERTL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
4 SMILES CACTVS 3.370 OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
6 Canonical SMILES CACTVS 3.370 OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F