Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9Z0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)
2 InChIKey InChI 1.03 UAVIBMSTKCBELE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1cc(Br)c(Br)n1)NCCCO
4 SMILES CACTVS 3.385 OCCCNC(=O)c1[nH]c(Br)c(Br)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1c(c([nH]c1C(=O)NCCCO)Br)Br
6 Canonical SMILES CACTVS 3.385 OCCCNC(=O)c1[nH]c(Br)c(Br)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c([nH]c1C(=O)NCCCO)Br)Br