BioLiP

PDB

BioLiP

PDB CCD ID:

DPY

Number of entries in BioLiP:

Chemical formula:

C12 H14 N O10 P

InChI:

InChI=1S/C12H14NO10P/c14-7-3-8(23-9(7)4-22-24(19,20)21)5-1-2-6(11(15)16)13-10(5)12(17)18/h1-2,7-9,14H,3-4H2,(H,15,16)(H,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey:

CHBIMKWOMAYTSS-DJLDLDEBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(nc(c1C2CC(C(O2)COP(=O)(O)O)O)C(=O)O)C(=O)O
CACTVS 3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(O)=O
ACDLabs 10.04	O=P(OCC2OC(c1ccc(nc1C(=O)O)C(=O)O)CC2O)(O)O
OpenEye OEToolkits 1.5.0	c1cc(nc(c1[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C(=O)O)C(=O)O

Name:

2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-MONOPHOSPHATE

ZINC:

ZINC000058638486

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).