Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FY1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)
2 InChIKey InChI 1.03 ZLGSUAWZOLKSNW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [N+]([O-])(c1c(cccc1)C(NCc2c(c(Br)cc(c2)Br)OCOC)=O)=O
4 SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
5 SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]