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BioLiP

PDB CCD ID: 9EG
Number of entries in BioLiP: 11
Chemical formula: C13 H9 Cl3 N2 O
InChI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
CACTVS 3.385Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
ACDLabs 12.01c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl
Name:N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
ChEMBL: CHEMBL1076347
DrugBank: DB11155
ZINC: ZINC000000121480
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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