BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZR

Number of entries in BioLiP:

Chemical formula:

C20 H17 Br O5

InChI:

InChI=1S/C20H17BrO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)

InChIKey:

STHJGDCGBDTTHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=O)Oc13)C
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc(c3)Br

Name:

2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid

ChEMBL:

CHEMBL4544784

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).