Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LI3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)
2 InChIKey InChI 1.03 VMLSXFMXUNVCSK-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc2cc1ccnc1cc2)c3cc(cc(F)c3)N4CCOCC4
4 SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4
6 Canonical SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4