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BioLiP

PDB CCD ID: R8Y
Number of entries in BioLiP: 3
Chemical formula: C10 H13 N O3 S
InChI: InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKey: MURLSDPMXFXJIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CCC(=O)O)C(=O)c1cccs1
ACDLabs 12.01C(CCN(C(c1sccc1)=O)CC)(O)=O
CACTVS 3.385CCN(CCC(O)=O)C(=O)c1sccc1
Name:N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
ZINC: ZINC000038022904
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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