SEQ2FUN

BioLiP

PDB CCD ID: DIC
Number of entries in BioLiP: 1
Chemical formula: C9 H4 Cl2 O2
InChI: InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04ClC=1OC(=O)c2ccccc2C=1Cl
CACTVS 3.341ClC1=C(Cl)c2ccccc2C(=O)O1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C(OC2=O)Cl)Cl
Name:3,4-DICHLOROISOCOUMARIN
ChEMBL: CHEMBL24983
DrugBank: DB04459
ZINC: ZINC000000388510
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).