Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SCX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
2 InChIKey InChI 1.03 HQPVGVSQPQVZLD-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
4 SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
5 SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F
6 Canonical SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F