BioLiP

PDB

BioLiP

PDB CCD ID:

XE6

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O8 P

InChI:

InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1

InChIKey:

USRXKJOTSNCJMA-ZITKLIBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
CACTVS 3.385	CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O)N
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N
ACDLabs 12.01	O=P(O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(OC)C1O

Name:

4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one

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).