Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 73R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
2 InChIKey InChI 1.03 NUJWKQSEJDYCDB-GNRVTEMESA-N
3 SMILES ACDLabs 12.01 c43c(c(NC1C(=O)N(CC1)C2CCC(CC2CCC)N(C(C)C)C)ncn3)cc(cc4)C(F)(F)F
4 SMILES CACTVS 3.385 CCC[CH]1C[CH](CC[CH]1N2CC[CH](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C
5 SMILES OpenEye OEToolkits 2.0.5 CCCC1CC(CCC1N2CCC(C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C
6 Canonical SMILES CACTVS 3.385 CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.5 CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C