BioLiP

PDB

BioLiP

PDB CCD ID:

OFC

Number of entries in BioLiP:

Chemical formula:

C9 H13 F N3 O7 P

InChI:

InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1

InChIKey:

KTAATIGPZHTGOP-PSQAKQOGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F
ACDLabs 12.01	O=P(O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(F)C1O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)F
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]2F

Name:

4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one

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).