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BioLiP

PDB CCD ID: 9W7
Number of entries in BioLiP: 9
Chemical formula: C14 H11 Cl F N O4
InChI: InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3
InChIKey: RGNGXGXBSAFDJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
ACDLabs 12.01Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
CACTVS 3.385CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
Name:2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
ZINC: ZINC000221482649
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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