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BioLiP

PDB CCD ID: IW4
Number of entries in BioLiP: 2
Chemical formula: C14 H12 Br2 N2
InChI: InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+
InChIKey: KYCYQIDURIMUDR-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br
ACDLabs 11.02Brc1cc(cc(Br)c1N)\C=C\c2cccc(N)c2
CACTVS 3.352Nc1cccc(C=Cc2cc(Br)c(N)c(Br)c2)c1
CACTVS 3.352Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N)/C=C/c2cc(c(c(c2)Br)N)Br
Name:4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
ChEMBL: CHEMBL1233693
ZINC: ZINC000058649611
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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