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BioLiP Library

PDB CCD ID: 7I7
Number of entries in BioLiP: 1
Chemical formula: C12 H24 N2 O5 S
InChI: InChI=1S/C12H24N2O5S/c15-11-13-2-4-17-6-8-19-9-7-18-5-3-14-12(16)1-10-20/h11,20H,1-10H2,(H,13,15)(H,14,16)
InChIKey: QOVHNXIZZNSLDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(CS)C(=O)NCCOCCOCCOCCNC=O
CACTVS 3.385SCCC(=O)NCCOCCOCCOCCNC=O
Name:N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
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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