Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4GF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
2 InChIKey InChI 1.03 AUKFLCXWCUBZOW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
4 SMILES CACTVS 3.385 CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
5 SMILES OpenEye OEToolkits 1.9.2 CC(C)N1CCC(CC1)c2cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5nccc6
6 Canonical SMILES CACTVS 3.385 CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)N1CCC(CC1)c2cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5nccc6