BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENI

Number of entries in BioLiP:

Chemical formula:

C18 H17 B N4 O5

InChI:

InChI=1S/C18H17BN4O5/c20-7-11-2-1-3-12(6-11)14-9-23(22-21-14)8-13-4-5-15-17(16(13)18(24)25)28-19(26)10-27-15/h1-6,9,26H,7-8,10,20H2,(H,24,25)

InChIKey:

RZMXCKZSOHOQTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2
OpenEye OEToolkits 2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccc(c4)CN)O

Name:

7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{H}-1,4,2-benzodioxaborinine-8-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).