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BioLiP

PDB CCD ID: BR6
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Br N3
InChI: InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+
InChIKey: JQXAHUQWUIRBGQ-GIJQJNRQSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N
CACTVS 3.352NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2
Name:(E)-4-((4-bromophenylimino)methyl)benzimidamide
ZINC: ZINC000058638380
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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