BioLiP

PDB

BioLiP

PDB CCD ID:

A1ID5

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O7 P

InChI:

InChI=1S/C13H16N5O7P/c1-2-3-17-5-16-11(14)8-12(17)18(6-15-8)13-10(20)9(19)7(25-13)4-24-26(21,22)23/h1,5-7,9-10,13-14,19-20H,3-4H2,(H2,21,22,23)/p+1/t7-,9-,10-,13-/m1/s1

InChIKey:

STQVXBAAZLTCOR-QYVSTXNMSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc[n+](CC#C)c2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7	C#CC[n+]1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
CACTVS 3.385	Nc1nc[n+](CC#C)c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	C#CC[n+]1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

Name:

N3-propargyl adenosine-5'-monophosphate;
[(2R,3S,4R,5R)-5-(6-azanyl-3-prop-2-ynyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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).