BioLiP

PDB

BioLiP

PDB CCD ID:

CR5

Number of entries in BioLiP:

Chemical formula:

C6 H10 N3 O5

InChI:

InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1

InChIKey:

IMYOMVNQPPPJHU-ZCFIWIBFSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN
CACTVS 3.341	NC[C]1(O)NC(=O)C(=[N+]1CC(O)=O)O
OpenEye OEToolkits 1.5.0	C(C(=O)O)[N+]1=C(C(=O)NC1(CN)O)O
OpenEye OEToolkits 1.5.0	C(C(=O)O)[N+]1=C(C(=O)N[C@@]1(CN)O)O
CACTVS 3.341	NC[C@@]1(O)NC(=O)C(=[N+]1CC(O)=O)O

Name:

(2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM

DrugBank:

DB01797

ZINC:

ZINC000012501100

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).