Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OSX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3/t21-/m1/s1
2 InChIKey InChI 1.03 LVFYRSDTZFJORD-OAQYLSRUSA-N
3 SMILES ACDLabs 12.01 Cc1ncsc1c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1cnnn1
4 SMILES CACTVS 3.385 Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
6 Canonical SMILES CACTVS 3.385 Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6