BioLiP

PDB

BioLiP

PDB CCD ID:

B86

Number of entries in BioLiP:

Chemical formula:

C9 H12 F N3 O4

InChI:

InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

InChIKey:

IDYKCXHJJGMAEV-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.352	NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O2
OpenEye OEToolkits 1.7.0	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)CO)O
CACTVS 3.352	NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO)O2
OpenEye OEToolkits 1.7.0	C1C(C(OC1N2C=C(C(=NC2=O)N)F)CO)O
ACDLabs 11.02	FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)CO)N

Name:

2'-deoxy-5-fluorocytidine

ChEMBL:

CHEMBL1076257

DrugBank:

DB12957

ZINC:

ZINC000017311164

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).