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BioLiP

PDB CCD ID: GQF
Number of entries in BioLiP: 2
Chemical formula: C19 H26 N4 O S
InChI: InChI=1S/C19H26N4OS/c1-12-16(13(2)24)17(14-5-3-4-6-14)18(21-12)15-11-25-19(22-15)23-9-7-20-8-10-23/h11,14,20-21H,3-10H2,1-2H3
InChIKey: HIQSGTMYVPXYRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C
Name:1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
ChEMBL: CHEMBL5172880
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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