BioLiP

PDB

BioLiP

PDB CCD ID:

5DF

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O3 S

InChI:

InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)

InChIKey:

XFEKSSMJINNJSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C
OpenEye OEToolkits 1.9.2	CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O
CACTVS 3.385	C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3

Name:

4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol

ChEMBL:

CHEMBL3754283

ZINC:

ZINC000263621211

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).