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BioLiP Library

PDB CCD ID: R01
Number of entries in BioLiP: 3
Chemical formula: C24 H22 Br N O
InChI: InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
InChIKey: YATCZCSDJCQNAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
CACTVS 3.341CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.5.0C[N@@](CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
ACDLabs 10.04O=C(c1ccc(Br)cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3
Name:(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
ChEMBL: CHEMBL65230
DrugBank: DB03234
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)(download the PDF file).
  • 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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