BioLiP

PDB

BioLiP

PDB CCD ID:

S7W

Number of entries in BioLiP:

Chemical formula:

C8 H9 F N2 O3

InChI:

InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m1/s1

InChIKey:

WFWLQNSHRPWKFK-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(OC1)N2C=C(C(=O)NC2=O)F
OpenEye OEToolkits 2.0.7	C1C[C@@H](OC1)N2C=C(C(=O)NC2=O)F
CACTVS 3.385	FC1=CN([C@H]2CCCO2)C(=O)NC1=O
CACTVS 3.385	FC1=CN([CH]2CCCO2)C(=O)NC1=O

Name:

TEGAFUR

ChEMBL:

CHEMBL235993

ZINC:

ZINC000000119895

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).