BioLiP

PDB

BioLiP

PDB CCD ID:

95Y

Number of entries in BioLiP:

Chemical formula:

C18 H23 Br N4 O5 S2

InChI:

InChI=1S/C18H23BrN4O5S2/c1-12-9-17(29-14(12)3-6-27-2)30(25,26)22-18(24)21-15-10-13(19)11-16(20-15)23-4-7-28-8-5-23/h9-11H,3-8H2,1-2H3,(H2,20,21,22,24)

InChIKey:

NBRRDKKQCMJFFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br
ACDLabs 12.01	c2(nc(NC(=O)NS(c1cc(c(CCOC)s1)C)(=O)=O)cc(c2)Br)N3CCOCC3
CACTVS 3.385	COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3

Name:

N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-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).