BioLiP

PDB

BioLiP

PDB CCD ID:

F01

Number of entries in BioLiP:

Chemical formula:

C9 H12 F N3 O5

InChI:

InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1

InChIKey:

STRZQWQNZQMHQR-UAKXSSHOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
ACDLabs 10.04	FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)CO)N
OpenEye OEToolkits 1.5.0	C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)F
CACTVS 3.341	NC1=NC(=O)N(C=C1F)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0	C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F

Name:

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one;
4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one

ChEMBL:

CHEMBL490033

ZINC:

ZINC000004255900

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).