Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2GU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
2 InChIKey InChI 1.03 CPSBEKUNRLHZKJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
4 SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
5 SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
6 Canonical SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C