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BioLiP

PDB CCD ID: R22
Number of entries in BioLiP: 1
Chemical formula: C20 H20 I N O3 S
InChI: InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
InChIKey: YZLKVEDFWLGNQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OC2=C(C(=O)NC(=C2CSCc3ccco3)C)I)C
CACTVS 3.341CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)Oc3cc(C)cc(C)c3
ACDLabs 10.04O=C2NC(=C(C(Oc1cc(cc(c1)C)C)=C2I)CSCc3occc3)C
Name:4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
ChEMBL: CHEMBL567204
DrugBank: DB08457
ZINC: ZINC000016051815
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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