BioLiP

PDB

BioLiP

PDB CCD ID:

K1F

Number of entries in BioLiP:

Chemical formula:

C10 H14 N3 O9 P

InChI:

InChI=1S/C10H14N3O9P/c11-8(16)5-9(17)13(2-1-12-5)10-7(15)6(14)4(22-10)3-21-23(18,19)20/h1-2,4,6-7,10,14-15H,3H2,(H2,11,16)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey:

DZEZSGXCBIFRRE-KQYNXXCUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)C(=N1)C(=O)N)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)C(=N1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.385	NC(=O)C1=NC=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O
CACTVS 3.385	NC(=O)C1=NC=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O

Name:

[(2R,3S,4R,5R)-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
Beta-D-riboruranosyl-3-oxo-2-pyrazinecarboxamide;
T1106 nucleoside analogue

ChEMBL:

CHEMBL4174573

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).