BioLiP

PDB

BioLiP

PDB CCD ID:

Q1P

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br F N O6 S

InChI:

InChI=1S/C16H13BrFNO6S/c17-8-3-4-11(20)12(5-8)26(24,25)19-10-6-9(7-1-2-7)14(18)13(15(10)21)16(22)23/h3-7,19-21H,1-2H2,(H,22,23)

InChIKey:

LZQVQCAIOFNYFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c3cc(ccc3O)Br
CACTVS 3.385	OC(=O)c1c(O)c(N[S](=O)(=O)c2cc(Br)ccc2O)cc(C3CC3)c1F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O

Name:

3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid

ChEMBL:

CHEMBL4471200

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).