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BioLiP

PDB CCD ID: XHF
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Br2 N2 O
InChI: InChI=1S/C13H12Br2N2O/c1-7-10(8(2)17-16-7)4-3-9-5-11(14)13(18)12(15)6-9/h3-6,18H,1-2H3,(H,16,17)/b4-3+
InChIKey: XZGHAJHJHNISEB-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
CACTVS 3.385Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
ACDLabs 12.01Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
CACTVS 3.385Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br
Name:2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
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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