Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)
2 InChIKey InChI 1.03 ZGENBODMIMDNJM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
4 SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr
6 Canonical SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr