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BioLiP

PDB CCD ID: S7W
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(OC1)N2C=C(C(=O)NC2=O)F
OpenEye OEToolkits 2.0.7C1C[C@@H](OC1)N2C=C(C(=O)NC2=O)F
CACTVS 3.385FC1=CN([C@H]2CCCO2)C(=O)NC1=O
CACTVS 3.385FC1=CN([CH]2CCCO2)C(=O)NC1=O
Name:TEGAFUR
ChEMBL: CHEMBL235993
ZINC: ZINC000000119895
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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