Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2F4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)
2 InChIKey InChI 1.03 WUBLYECGKVDFTH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
4 SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
5 SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F
6 Canonical SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F