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BioLiP

PDB CCD ID: 50R
Number of entries in BioLiP: 1
Chemical formula: C15 H11 I N2 O2 S
InChI: InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
InChIKey: QHMOZKVAGIEXJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1
OpenEye OEToolkits 1.9.2CNC(=O)c1cc2c(cncc2s1)Oc3ccc(cc3)I
ACDLabs 12.01c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
Name:4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
ChEMBL: CHEMBL3806024
ZINC: ZINC000036418086
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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