BioLiP

PDB

BioLiP

PDB CCD ID:

E68

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5 O4 S

InChI:

InChI=1S/C14H17N5O4S/c15-24(22,23)12-3-1-10(2-4-12)14(21)18-8-13(20)17-6-5-11-7-16-9-19-11/h1-4,7,9H,5-6,8H2,(H,16,19)(H,17,20)(H,18,21)(H2,15,22,23)

InChIKey:

JXAVAPDFALAUKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NCC(=O)NCCc2c[nH]cn2)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2

Name:

~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide

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).