BioLiP

PDB

BioLiP

PDB CCD ID:

U7T

Number of entries in BioLiP:

Chemical formula:

C12 H14 N5 O6 P

InChI:

InChI=1S/C12H14N5O6P/c18-6-3-8(23-7(6)4-22-24(20)21)17-11-9(15-12(17)19)10-13-1-2-16(10)5-14-11/h1-2,5-8,18,20-21H,3-4H2,(H,15,19)/t6-,7+,8+/m0/s1

InChIKey:

RDYCXWJDONFONO-XLPZGREQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nccn4cnc23
OpenEye OEToolkits 2.0.7	c1cn2cnc3c(c2n1)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(O)O)O
OpenEye OEToolkits 2.0.7	c1cn2cnc3c(c2n1)NC(=O)N3C4CC(C(O4)COP(O)O)O
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn4cnc23

Name:

[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite;
7,8-dihydro-8-oxo-1,N6-ethenoadenine

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).