Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0J8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32)
2 InChIKey InChI 1.03 OIYLUARXJZNDPY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F
4 SMILES CACTVS 3.370 [O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5
6 Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5