S7W

TEGAFUR

Created:	2020-11-11
Last modified:	2020-12-02

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1 entries where S7W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	0

2D diagram of S7W

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Chemical Component Summary
Name	TEGAFUR
Systematic Name (OpenEye OEToolkits)	5-fluoranyl-1-[(2~{R})-oxolan-2-yl]pyrimidine-2,4-dione
Formula	C₈ H₉ F N₂ O₃
Molecular Weight	200.167
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC1=CN([CH]2CCCO2)C(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	C1CC(OC1)N2C=C(C(=O)NC2=O)F
Canonical SMILES	CACTVS	3.385	FC1=CN([C@H]2CCCO2)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1C[C@@H](OC1)N2C=C(C(=O)NC2=O)F
InChI	InChI	1.03	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	InChI	1.03	WFWLQNSHRPWKFK-ZCFIWIBFSA-N

Related Resource References

Resource Name	Reference
PubChem	288216
ChEMBL	CHEMBL235993
CCDC/CSD	DOWTAM, DOXFIH, BIPDEJ, DOXFED, DOXDUR
COD	4512291, 4512289, 4512287

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.