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BioLiP

PDB CCD ID: JRJ
Number of entries in BioLiP: 3
Chemical formula: C14 H15 Br4 N7
InChI: InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2
InChIKey: KAIWWTMLTRXFON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN
OpenEye OEToolkits 1.9.2c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
CACTVS 3.385NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
Name:4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
ZINC: ZINC000098209055
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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