BioLiP

PDB

BioLiP

PDB CCD ID:

5NT

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O3

InChI:

InChI=1S/C11H15N5O3/c12-11-15-8-5(2-13-9(8)10(19)16-11)7-6(18)1-4(3-17)14-7/h2,4,6-7,13-14,17-18H,1,3H2,(H3,12,15,16,19)/t4-,6+,7-/m0/s1

InChIKey:

ZIWDWRULEXWPGT-JHYUDYDFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)C[C@H]3O
OpenEye OEToolkits 2.0.4	c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H](C[C@H](N3)CO)O
OpenEye OEToolkits 2.0.4	c1c(c2c([nH]1)C(=O)NC(=N2)N)C3C(CC(N3)CO)O
CACTVS 3.385	NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3N[CH](CO)C[CH]3O

Name:

2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

ZINC:

ZINC000584905061

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).