BioLiP

PDB

BioLiP

PDB CCD ID:

PJA

Number of entries in BioLiP:

Chemical formula:

C18 H14 O8

InChI:

InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)

InChIKey:

FUCWJKJZOHOLEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C
CACTVS 3.370	COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
OpenEye OEToolkits 1.7.6	Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=O)O

Name:

4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid;
Psoromic acid

ChEMBL:

CHEMBL176570

ZINC:

ZINC000001598047

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).