BioLiP

PDB

BioLiP

PDB CCD ID:

MA6

Number of entries in BioLiP:

Chemical formula:

C12 H18 N5 O7 P

InChI:

InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

InChIKey:

OWRDTHWSVNWFAZ-WOUKDFQISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.385	CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
ACDLabs 12.01	CN(C)c1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 2.0.7	CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

Name:

6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE

ChEMBL:

CHEMBL1234197

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).