BioLiP

PDB

BioLiP

PDB CCD ID:

U7B

Number of entries in BioLiP:

Chemical formula:

C9 H12 F2 N3 O7 P

InChI:

InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChIKey:

KNTREFQOVSMROS-QPPQHZFASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)C2(F)F
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)(F)F
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)C2(F)F
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)O)O)(F)F

Name:

2'-deoxy-2'2'-difluorodeoxycytidine;
[(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

ChEMBL:

CHEMBL3236427

ZINC:

ZINC000013516753

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).