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BioLiP

PDB CCD ID: IUE
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl N3 O2 S
InChI: InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N
CACTVS 3.385COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
ACDLabs 12.01Cc1c(Cl)c(nc2sc(c(N)c12)C(=O)NC1CC1)OC
Name:3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
ChEMBL: CHEMBL3770346
ZINC: ZINC000043129833
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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