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BioLiP

PDB CCD ID: FYD
Number of entries in BioLiP: 12
Chemical formula: C22 H16 Br2 N2 O6
InChI: InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27)
InChIKey: UJZBVAOLSMKIHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O
CACTVS 3.385COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
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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