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BioLiP

PDB CCD ID: I00
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O3 S
InChI: InChI=1S/C13H17NO3S/c15-5-1-2-12-8-10(9-18-12)13(16)14-11-3-6-17-7-4-11/h5,8-9,11H,1-4,6-7H2,(H,14,16)
InChIKey: AYXNENHDYPBMFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=CCCc1scc(c1)C(=O)NC2CCOCC2
OpenEye OEToolkits 2.0.7c1c(csc1CCC=O)C(=O)NC2CCOCC2
Name:~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide;
TAK-418 derivertive
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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