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BioLiP

PDB CCD ID: CHJ
Number of entries in BioLiP: 2
Chemical formula: C16 H11 Cl O4
InChI: InChI=1S/C16H11ClO4/c1-9-6-16(19)21-15-8-11(3-4-12(9)15)20-14-5-2-10(17)7-13(14)18/h2-8,18H,1H3
InChIKey: XXMITAGGDYBPQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3
CACTVS 3.370CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl
Name:7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
ChEMBL: CHEMBL2426548
ZINC: ZINC000021263126
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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