BioLiP

PDB

BioLiP

PDB CCD ID:

XI6

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O3

InChI:

InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1

InChIKey:

OMKHWTRUYNAGFG-IEBDPFPHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(c2c1n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N
OpenEye OEToolkits 2.0.7	c1cnc(c2c1n(cn2)C3C=C(C(C3O)O)CO)N
CACTVS 3.385	Nc1nccc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O
CACTVS 3.385	Nc1nccc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O

Name:

DZNep;
(1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol;
3-Deazaneplanocin

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).