BioLiP

PDB

BioLiP

PDB CCD ID:

5AA

Number of entries in BioLiP:

Chemical formula:

C12 H19 N6 O6 P

InChI:

InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1

InChIKey:

BFPIKGKMRKBBBF-GRIPGOBMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](N)[CH]3O
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2cnc1c2ncnc1N(C)C)C(O)C3N
CACTVS 3.341	CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](N)[C@H]3O
OpenEye OEToolkits 1.5.0	CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)N)O
OpenEye OEToolkits 1.5.0	CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O

Name:

N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE;
PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

DrugBank:

DB04602

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).