BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYE

Number of entries in BioLiP:

Chemical formula:

C18 H13 Br O6

InChI:

InChI=1S/C18H13BrO6/c19-12-6-4-10(5-7-12)15-16(22)18(23)25-17(15)11-2-1-3-13(8-11)24-9-14(20)21/h1-8,17,22H,9H2,(H,20,21)/t17-/m1/s1

InChIKey:

UWLVUUWPNDCOQR-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385	OC(=O)COc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O

Name:

2-[3-[(2~{R})-3-(4-bromophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-furan-2-yl]phenoxy]ethanoic acid

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).