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BioLiP

PDB CCD ID: ZHV
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Br2 N6 O
InChI: InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3
InChIKey: RSOZHLZHAXOEGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br
ACDLabs 12.01Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1
CACTVS 3.385CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3
Name:2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
ChEMBL: CHEMBL5080584
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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