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BioLiP

PDB CCD ID: N4K
Number of entries in BioLiP: 2
Chemical formula: C27 H32 N4 O2 S
InChI: InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3
InChIKey: NQNCYOLLDZOUKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCNCC5)C6CCC6
CACTVS 3.385Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6
Name:5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole
ChEMBL: CHEMBL4639413
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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