BioLiP

PDB

BioLiP

PDB CCD ID:

3G5

Number of entries in BioLiP:

Chemical formula:

C16 H8 Br2 O5

InChI:

InChI=1S/C16H8Br2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)

InChIKey:

GDOSILZXICLCEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
ACDLabs 12.01	O=C(O)c3ccc(C=2Oc1c(Br)cc(Br)cc1C(=O)C=2O)cc3

Name:

4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid

ZINC:

ZINC000041195145

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).