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BioLiP

PDB CCD ID: MWZ
Number of entries in BioLiP: 1
Chemical formula: C31 H41 N6 O S
InChI: InChI=1S/C31H41N6OS/c1-36-28(9-5-6-17-32)22-37(35-36)27-12-13-29(30(21-27)38-20-16-25-14-18-33-19-15-25)31-34-26(23-39-31)11-10-24-7-3-2-4-8-24/h2-4,7-8,12-13,21-23,25,33H,5-6,9-11,14-20,32H2,1H3/q+1
InChIKey: HGXOIGOGRBONFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
OpenEye OEToolkits 2.0.7C[n+]1c(cn(n1)c2ccc(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)CCCCN
Name:4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
ChEMBL: CHEMBL5315925
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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