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BioLiP

PDB CCD ID: NE1
Number of entries in BioLiP: 2
Chemical formula: C12 H5 Cl5 O
InChI: InChI=1S/C12H5Cl5O/c13-7-2-1-6(10(16)11(7)17)5-3-8(14)12(18)9(15)4-5/h1-4,18H
InChIKey: YICLFMBHTHJFHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl
ACDLabs 10.04Clc2ccc(c1cc(Cl)c(O)c(Cl)c1)c(Cl)c2Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1c2cc(c(c(c2)Cl)O)Cl)Cl)Cl)Cl
Name:2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL
ChEMBL: CHEMBL1234676
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)(download the PDF file).
  • 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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