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BioLiP

PDB CCD ID: CIU
Number of entries in BioLiP: 3
Chemical formula: C13 H17 I N2 O
InChI: InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
InChIKey: AQTBUVAFYDVTFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Ic1ccc(NC(=O)NC2CCCCC2)cc1
ACDLabs 10.04O=C(NC1CCCCC1)Nc2ccc(I)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)NC2CCCCC2)I
Name:N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
ChEMBL: CHEMBL1231797
DrugBank: DB02029
ZINC: ZINC000001003537
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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