BioLiP

PDB

BioLiP

PDB CCD ID:

FWD

Number of entries in BioLiP:

Chemical formula:

C7 H8 F N3 O4

InChI:

InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

InChIKey:

DBWPFHJYSTVBCZ-BYPYZUCNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)CN1C=C(F)C(=O)NC1=O
CACTVS 3.385	N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.7.6	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F
CACTVS 3.385	N[CH](CN1C=C(F)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.7.6	C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F

Name:

2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
FLUORO-WILLARDIINE

ChEMBL:

CHEMBL123132

DrugBank:

DB02966

ZINC:

ZINC000002530708

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).