Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4TK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17BrN2O3/c1-13(2,3)12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1
2 InChIKey InChI 1.03 QSMFBPVNXFNEGF-SNVBAGLBSA-N
3 SMILES ACDLabs 12.01 C(c1ccc(Br)cc1)(NC(=O)C(C)(C)C)C(=O)NO
4 SMILES CACTVS 3.385 CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
5 SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)C(=O)NC(c1ccc(cc1)Br)C(=O)NO
6 Canonical SMILES CACTVS 3.385 CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)C(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO