BioLiP

PDB

BioLiP

PDB CCD ID:

LRA

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br O4

InChI:

InChI=1S/C16H11BrO4/c17-11-6-4-9(5-7-11)13-14(19)16(20)21-15(13)10-2-1-3-12(18)8-10/h1-8,15,18-19H/t15-/m1/s1

InChIKey:

AXUOPMIBBDYMEV-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385	Oc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385	Oc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O

Name:

(2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one

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).