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BioLiP

PDB CCD ID: IRO
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(I)C(=O)N1
OpenEye OEToolkits 1.7.6C1(=C(NC(=O)NC1=O)C(=O)O)I
CACTVS 3.370OC(=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, Peter L 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).

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