BioLiP

PDB

BioLiP

PDB CCD ID:

6GE

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3 S

InChI:

InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)

InChIKey:

BVHZLDLRNBQWRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O
ACDLabs 12.01	N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O
CACTVS 3.385	Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O

Name:

4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol

ChEMBL:

CHEMBL237347

ZINC:

ZINC000001491556

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).