BioLiP

PDB

BioLiP

PDB CCD ID:

MZP

Number of entries in BioLiP:

Chemical formula:

C9 H12 N3 O9 P

InChI:

InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1

InChIKey:

KTKAFSMJDTUUAN-UUOKFMHZSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
CACTVS 3.341	NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]
CACTVS 3.341	NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]
OpenEye OEToolkits 1.5.0	c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
ACDLabs 10.04	[O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O

Name:

4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE

DrugBank:

DB01945

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).