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BioLiP

PDB CCD ID: Y6Y
Number of entries in BioLiP: 20
Chemical formula: C27 H28 N4 O3 S2
InChI: InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKey: UJGTUKMAJVCBIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5
Name:3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
ChEMBL: CHEMBL2311578
ZINC: ZINC000095598073
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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