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BioLiP

PDB CCD ID: W6R
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O S
InChI: InChI=1S/C9H13NOS/c1-2-4-9(11)10-7-8-5-3-6-12-8/h3,5-6H,2,4,7H2,1H3,(H,10,11)
InChIKey: GQINGVFITOTQOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC(=O)NCc1sccc1
OpenEye OEToolkits 2.0.7CCCC(=O)NCc1cccs1
ACDLabs 12.01O=C(NCc1cccs1)CCC
Name:N-[(thiophen-2-yl)methyl]butanamide
ZINC: ZINC000006039190
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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