BioLiP

PDB

BioLiP

PDB CCD ID:

EDI

Number of entries in BioLiP:

Chemical formula:

C12 H16 I N4 O7 P

InChI:

InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/m0/s1

InChIKey:

VZODOTFJXVCKSN-DJLDLDEBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2=O)CCI
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=O)CCI)CC3O
OpenEye OEToolkits 1.7.6	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN(C2=O)CCI
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23

Name:

2'-deoxy-1-(2-iodoethyl)inosine

ZINC:

ZINC000098208824

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).