BioLiP

PDB

BioLiP

PDB CCD ID:

7S3

Number of entries in BioLiP:

Chemical formula:

C11 H15 N4 O8 P

InChI:

InChI=1S/C11H15N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,16-17H,2H2,1H3,(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey:

CPKNFRPSNBOHIM-IOSLPCCCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.385	CN1C=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	CN1C=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C1=O
OpenEye OEToolkits 2.0.7	CN1C=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=O

Name:

[(2R,3S,4R,5R)-5-(1-methyl-6-oxidanylidene-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
1-methyl inosinic acid

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).