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BioLiP

PDB CCD ID: IW6
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Br2 N O2
InChI: InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+
InChIKey: HGWBUXCGPMRHAS-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC
ACDLabs 11.02Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC
OpenEye OEToolkits 1.7.0COc1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC
CACTVS 3.352COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2
CACTVS 3.352COc1cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2
Name:2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
ChEMBL: CHEMBL1233695
ZINC: ZINC000058649614

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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