BioLiP

PDB

BioLiP

PDB CCD ID:

Q0M

Number of entries in BioLiP:

Chemical formula:

C19 H17 Br Cl N3 O5 S

InChI:

InChI=1S/C19H17BrClN3O5S/c1-23-18(27)12-5-10(19(9-22)3-2-4-19)6-14(16(12)25)24-30(28,29)15-8-11(20)7-13(21)17(15)26/h5-8,24-26H,2-4H2,1H3,(H,23,27)

InChIKey:

COYGYHFILXAMSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O)Cl)Br)C3(CCC3)C#N
ACDLabs 12.01	c3(NS(c1cc(cc(c1O)Cl)Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3)O
CACTVS 3.385	CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N

Name:

3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide

ChEMBL:

CHEMBL4472649

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).