Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BUI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
2 InChIKey InChI 1.03 BMZYTDRMCBZVNH-HXUWFJFHSA-N
3 SMILES ACDLabs 10.04 [O-]C(=O)CC(NC(=O)NCCCCCCCCCCCCCC)C[N+](C)(C)C
4 SMILES CACTVS 3.341 CCCCCCCCCCCCCCNC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C