BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENM

Number of entries in BioLiP:

Chemical formula:

C13 H14 B N2 O6

InChI:

InChI=1S/C13H14BN2O6/c1-8-4-15-16(5-8)6-9-2-3-10-12(11(9)13(17)18)22-14(19,20)7-21-10/h2-5,19-20H,6-7H2,1H3,(H,17,18)/q-1

InChIKey:

QNYKHWXDBHIASO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(cn3)C)(O)O
CACTVS 3.385	Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1

Name:

9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic 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).