BioLiP

PDB

BioLiP

PDB CCD ID:

GMC

Number of entries in BioLiP:

Chemical formula:

C12 H18 N6 O3

InChI:

InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1

InChIKey:

RYSMHWILUNYBFW-GRIPGOBMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
CACTVS 3.341	CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](N)[CH]3O
CACTVS 3.341	CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O
OpenEye OEToolkits 1.5.0	CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)N)O
ACDLabs 10.04	n2c1c(ncnc1N(C)C)n(c2)C3OC(C(N)C3O)CO

Name:

(2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL;
6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE

ChEMBL:

CHEMBL1233071

ZINC:

ZINC000003875394

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).