BioLiP

PDB

BioLiP

PDB CCD ID:

RPP

Number of entries in BioLiP:

Chemical formula:

C10 H14 I N5 O4

InChI:

InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1

InChIKey:

IPMOTTQXPAXTMS-CKVFBBIQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.341	Nc1ncnc2N(N[CH](I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)N(NC2I)C3C(C(C(O3)CO)O)O)N
ACDLabs 10.04	IC2c1c(ncnc1N(N2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)N(NC2I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

Name:

2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

DrugBank:

DB02416

ZINC:

ZINC000033821509

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).