Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HDJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1
2 InChIKey InChI 1.03 OZFKPHFHTNQIQS-XYJFISCASA-N
3 SMILES ACDLabs 12.01 c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F
4 SMILES CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F
6 Canonical SMILES CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F