Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1HX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
2 InChIKey InChI 1.03 OVRPUVGBRNDNAS-VIFPVBQESA-N
3 SMILES ACDLabs 12.01 O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
4 SMILES CACTVS 3.370 C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
6 Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N