BioLiP

PDB

BioLiP

PDB CCD ID:

N5O

Number of entries in BioLiP:

Chemical formula:

C12 H16 N6 O5

InChI:

InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

InChIKey:

YLPQAZPIFSHMAY-FLNNQWSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCO)O)O)N
ACDLabs 10.04	O=C(NCCO)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCCO
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCO
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCO)O)O)N

Name:

5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE;
(2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N-(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE

ChEMBL:

CHEMBL1234591

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).