BioLiP

PDB

BioLiP

PDB CCD ID:

A1AS6

Number of entries in BioLiP:

Chemical formula:

C24 H19 Cl N4 O5 S3

InChI:

InChI=1S/C24H19ClN4O5S3/c25-22-11-12-23(35-22)37(32,33)29-18-7-10-21-20(13-18)27-24(34-21)16-3-5-17(6-4-16)28-36(30,31)19-8-1-15(14-26)2-9-19/h1-13,28-29H,14,26H2

InChIKey:

VBUCAAQVTLWTNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(ccc4o3)NS(=O)(=O)c5ccc(s5)Cl
ACDLabs 12.01	O=S(=O)(Nc1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)cc2)cc1)c1ccc(Cl)s1
CACTVS 3.385	NCc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(Cl)cc5)cc4n3

Name:

N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide

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).