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BioLiP

PDB CCD ID: Z5H
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O S
InChI: InChI=1S/C21H25N3OS/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(25-23-20)15-24(2)14-18-6-5-13-26-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKey: GPXYCFQNEZDPGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4
CACTVS 3.385CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
ACDLabs 12.01CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1
Name:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
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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