BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4X

Number of entries in BioLiP:

Chemical formula:

C26 H21 N5 O4 S

InChI:

InChI=1S/C26H21N5O4S/c27-22-13-12-20(25-7-4-14-35-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-36(33,34)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32)

InChIKey:

XCJIKXQBHOGKHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccco5
CACTVS 3.385	Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5

Name:

N-(2-amino-5-(furan-2-yl)phenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamid;
~{N}-[2-azanyl-5-(furan-2-yl)phenyl]-4-[2-(phenylsulfonylmethyl)-1,2$l^{4},3-triazacyclopenta-2,4-dien-4-yl]benzamide

ChEMBL:

CHEMBL5432347

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).