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BioLiP

PDB CCD ID: Q39
Number of entries in BioLiP: 3
Chemical formula: C17 H21 N3 O2 S2
InChI: InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)
InChIKey: HRZYWKOZIFTEHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3cccs3
CACTVS 3.385Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
Name:1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
ZINC: ZINC000019819661
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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