BioLiP

PDB

BioLiP

PDB CCD ID:

R1Y

Number of entries in BioLiP:

Chemical formula:

C8 H13 N5 O4

InChI:

InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1

InChIKey:

NHKZSTHOYNWEEZ-AFCXAGJDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)/N
CACTVS 3.385	NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
CACTVS 3.385	NC(=N)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	c1nc(nn1C2C(C(C(O2)CO)O)O)C(=N)N
ACDLabs 12.01	N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O

Name:

1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide

ChEMBL:

CHEMBL2111108

DrugBank:

DB06408

ZINC:

ZINC000003781686

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).