BioLiP

PDB

BioLiP

PDB CCD ID:

IRO

Number of entries in BioLiP:

Chemical formula:

C5 H3 I N2 O4

InChI:

InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

InChIKey:

NWVVOUXUHGRCGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(C(=O)O)=C(I)C(=O)N1
OpenEye OEToolkits 1.7.6	C1(=C(NC(=O)NC1=O)C(=O)O)I
CACTVS 3.370	OC(=O)C1=C(I)C(=O)NC(=O)N1

Name:

5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
5-iodoorotic acid

ZINC:

ZINC000001642475

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).