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BioLiP

PDB CCD ID: Q7U
Number of entries in BioLiP: 4
Chemical formula: C15 H13 Cl N4 O
InChI: InChI=1S/C15H13ClN4O/c1-20-13-9-5-4-8-12(13)17-14(20)19-15(21)18-11-7-3-2-6-10(11)16/h2-9H,1H3,(H2,17,18,19,21)
InChIKey: NOFMBQDHIIQTMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
OpenEye OEToolkits 1.9.2Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl
ACDLabs 12.01Clc1ccccc1NC(=O)Nc3nc2ccccc2n3C
Name:1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
ChEMBL: CHEMBL3988806
ZINC: ZINC000027923853
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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