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BioLiP

PDB CCD ID: 1FS
Number of entries in BioLiP: 1
Chemical formula: C20 H9 Cl N4 O6
InChI: InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKey: FXXUXJLPGCBXLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
CACTVS 3.370[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.7.6c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl
Name:2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
ZINC: ZINC000207017887
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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