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BioLiP

PDB CCD ID: IW3
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Br2 N O
InChI: InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+
InChIKey: AZVOHBNUGLEXNG-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 1.7.0c1cc(ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N
ACDLabs 11.02Brc1cc(cc(Br)c1O)\C=C\c2ccc(N)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1C=Cc2cc(c(c(c2)Br)O)Br)N
CACTVS 3.352Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2
Name:4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
ChEMBL: CHEMBL1233692
ZINC: ZINC000058649599
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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