Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 37U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
2 InChIKey InChI 1.03 JGZSVYZIJHGHMA-MOPGFXCFSA-N
3 SMILES ACDLabs 12.01 O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
4 SMILES CACTVS 3.370 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(F)c3
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)F)N
6 Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(F)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)F)N