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BioLiP Library

PDB CCD ID: D9L
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N O4 S
InChI: InChI=1S/C8H13NO4S/c1-6(10)9-4-5-14-8(13)3-2-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKey: CFWQREQCJRMMCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCSC(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NCCSC(=O)CCC(=O)O
Name:4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid
ZINC: ZINC000238090431
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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