BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENL

Number of entries in BioLiP:

Chemical formula:

C15 H13 B N3 O6 S

InChI:

InChI=1S/C15H13BN3O6S/c20-15(21)13-9(3-4-11-14(13)25-16(22,23)8-24-11)6-19-7-10(17-18-19)12-2-1-5-26-12/h1-5,7,22-23H,6,8H2,(H,20,21)/q-1

InChIKey:

FDTCVAUEKIBKHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14
OpenEye OEToolkits 2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccs4)(O)O

Name:

3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-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).