Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A6S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
2 InChIKey InChI 1.03 MDKNOMUATKMYAA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
4 SMILES CACTVS 3.385 COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
5 SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
6 Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5