BioLiP

PDB

BioLiP

PDB CCD ID:

AOC

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O4

InChI:

InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

InChIKey:

UZXXJOZIXHEZOC-QYVSTXNMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#C)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O

Name:

5'-O-prop-2-yn-1-yladenosine

ZINC:

ZINC000095920518

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).