BioLiP

PDB

BioLiP

PDB CCD ID:

2GK

Number of entries in BioLiP:

Chemical formula:

C11 H9 B O4 S

InChI:

InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+

InChIKey:

IYRVQPJBSDCZBO-AATRIKPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1sc2ccccc2c1/C=C/C(O)=O
OpenEye OEToolkits 1.7.6	B(c1c(c2ccccc2s1)C=CC(=O)O)(O)O
ACDLabs 12.01	O=C(O)\C=C\c1c2ccccc2sc1B(O)O
OpenEye OEToolkits 1.7.6	B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O
CACTVS 3.385	OB(O)c1sc2ccccc2c1C=CC(O)=O

Name:

(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid

ChEMBL:

CHEMBL3286879

ZINC:

ZINC000221721124

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).