BioLiP

PDB

BioLiP

PDB CCD ID:

FVC

Number of entries in BioLiP:

Chemical formula:

C22 H21 B N4 O3

InChI:

InChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26)

InChIKey:

MRFQEQSCJZCQMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O
CACTVS 3.385	CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2

Name:

[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic 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).