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BioLiP

PDB CCD ID: 3RM
Number of entries in BioLiP: 2
Chemical formula: C14 H19 Br N6 O
InChI: InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
InChIKey: GGFPYJPCWQIIKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
OpenEye OEToolkits 1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br
ACDLabs 12.01Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
Name:5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
ChEMBL: CHEMBL1215473
ZINC: ZINC000034123542
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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