BioLiP

PDB

BioLiP

PDB CCD ID:

T3U

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N5 O4 S

InChI:

InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)

InChIKey:

ZCEDSBRRQLSVCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
OpenEye OEToolkits 2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O)(=O)N(C)C

Name:

4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

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).