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BioLiP

PDB CCD ID: 2F1
Number of entries in BioLiP: 3
Chemical formula: C19 H21 Br N2 O
InChI: InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)
InChIKey: UILINQCNOUGMOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
ACDLabs 12.01Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
OpenEye OEToolkits 1.7.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
Name:1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
ChEMBL: CHEMBL2178647
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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