BioLiP

PDB

BioLiP

PDB CCD ID:

5JO

Number of entries in BioLiP:

Chemical formula:

C13 H16 N5 O7 P

InChI:

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

InChIKey:

ODQWOSMBGNICLO-QYVSTXNMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O
OpenEye OEToolkits 1.9.2	C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C
ACDLabs 12.01	O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C

Name:

2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate);
2'-Propargyl-Adenosine

ZINC:

ZINC000263620827

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).