BioLiP

PDB

BioLiP

PDB CCD ID:

5I5

Number of entries in BioLiP:

Chemical formula:

C11 H13 I N4 O3

InChI:

InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

InChIKey:

NTXUAWGNGBSCRS-TZQXKBMNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O
OpenEye OEToolkits 1.5.0	CC1C(C(C(O1)n2cc(c3c2ncnc3N)I)O)O
CACTVS 3.341	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23
CACTVS 3.341	C[CH]1O[CH]([CH](O)[CH]1O)n2cc(I)c3c(N)ncnc23
ACDLabs 10.04	Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N

Name:

7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE;
5'-DEOXY-5-IODOTUBERCIDIN;
(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYDROFURAN-3,4-DIOL

ChEMBL:

CHEMBL66280

DrugBank:

DB07173

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).