BioLiP

PDB

BioLiP

PDB CCD ID:

O6S

Number of entries in BioLiP:

Chemical formula:

C24 H19 N3 O5 S

InChI:

InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)

InChIKey:

YOFCRYWWKQMPEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
ACDLabs 12.01	C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O

Name:

(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate

ZINC:

ZINC000017988990

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).