SEQ2FUN

BioLiP

PDB CCD ID: A15
Number of entries in BioLiP: 1
Chemical formula: C24 H14 Cl2 O4
InChI: InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c(O)ccc(c1)C4(OC(=O)c2c3c(ccc2)cccc34)c5ccc(O)c(Cl)c5
CACTVS 3.341Oc1ccc(cc1Cl)C2(OC(=O)c3cccc4cccc2c34)c5ccc(O)c(Cl)c5
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O
Name:3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE;
A156
ChEMBL: CHEMBL67116
ZINC: ZINC000013477123
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).