BioLiP

PDB

BioLiP

PDB CCD ID:

MDV

Number of entries in BioLiP:

Chemical formula:

C12 H16 N5 O8 P

InChI:

InChI=1S/C12H16N5O8P/c18-5-1-7(25-6(5)2-24-26(21,22)23)16-3-13-8-9(16)14-4-17-10(8)15-11(19)12(17)20/h3-7,11-12,18-20H,1-2H2,(H2,21,22,23)/t5-,6+,7+,11-,12-/m0/s1

InChIKey:

MMGFTCXHWADSBK-BJMSXLCZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN4C2=NC(C4O)O
OpenEye OEToolkits 1.7.0	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN4C2=N[C@H]([C@@H]4O)O
CACTVS 3.370	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2N=CN4[C@@H](O)[C@H](O)N=C34
ACDLabs 12.01	O=P(O)(O)OCC4OC(n3cnc2c3N=CN1C2=NC(O)C1O)CC4O
CACTVS 3.370	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2N=CN4[CH](O)[CH](O)N=C34

Name:

(7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol

ZINC:

ZINC000058639176

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).