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BioLiP

PDB CCD ID: IX2
Number of entries in BioLiP: 4
Chemical formula: C17 H16 Cl N3 O S
InChI: InChI=1S/C17H16ClN3OS/c1-9-7-19-14(10(2)16(9)18)8-23-17-20-12-5-11-3-4-22-15(11)6-13(12)21-17/h5-7H,3-4,8H2,1-2H3,(H,20,21)
InChIKey: ODAHTCFMDSLFIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1
CACTVS 3.385Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4
Name:2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole
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)(download the PDF file).
  • 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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