Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W4A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)
2 InChIKey InChI 1.03 STWLHUZLPCVTAS-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
4 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
5 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F