BioLiP

PDB

BioLiP

PDB CCD ID:

AAZ

Number of entries in BioLiP:

Chemical formula:

C23 H21 N3 O4 S

InChI:

InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)

InChIKey:

HTIZPBXCJPQDEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c3)c4ccccn4)OC
CACTVS 3.341	CC[S](=O)(=O)c1ccc(OC)c(Nc2oc(cn2)c3cccc(c3)c4ccccn4)c1
ACDLabs 10.04	O=S(=O)(c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3)c4)CC

Name:

N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

ChEMBL:

CHEMBL194176

DrugBank:

DB07334

ZINC:

ZINC000008582015

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).