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BioLiP

PDB CCD ID: CHV
Number of entries in BioLiP: 2
Chemical formula: C15 H9 Cl O5
InChI: InChI=1S/C15H9ClO5/c16-9-2-4-12(11(18)6-9)20-14-5-8-1-3-10(17)7-13(8)21-15(14)19/h1-7,17-18H
InChIKey: UBCXCRQXPSAIBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl
ACDLabs 12.01Clc3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3
Name:3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one
ChEMBL: CHEMBL2426552
ZINC: ZINC000038943037
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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