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BioLiP

PDB CCD ID: MWW
Number of entries in BioLiP: 1
Chemical formula: C30 H38 N6 O S
InChI: InChI=1S/C30H38N6OS/c31-16-5-4-8-25-21-36(35-34-25)27-11-12-28(29(20-27)37-19-15-24-13-17-32-18-14-24)30-33-26(22-38-30)10-9-23-6-2-1-3-7-23/h1-3,6-7,11-12,20-22,24,32H,4-5,8-10,13-19,31H2
InChIKey: YMQYETVMOWEEHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCc2csc(n2)c3ccc(cc3OCCC4CCNCC4)n5cc(nn5)CCCCN
Name:4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
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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