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BioLiP

PDB CCD ID: YLO
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N2 O2 S
InChI: InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3
InChIKey: PNCBJXVNIRRHJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4ccccc4
CACTVS 3.385Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc24)cc1
Name:1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE
ChEMBL: CHEMBL1738936
ZINC: ZINC000002058890
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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