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BioLiP

PDB CCD ID: FX7
Number of entries in BioLiP: 4
Chemical formula: C22 H24 Br2 N2 O5
InChI: InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)
InChIKey: NDEWIQZBBTYPHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
CACTVS 3.385CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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