Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FYW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
2 InChIKey InChI 1.03 LARFZNXVNANWFD-MRXNPFEDSA-N
3 SMILES CACTVS 3.385 O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4cncnc4)OC(F)(F)F
5 Canonical SMILES CACTVS 3.385 O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4cncnc4)OC(F)(F)F