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BioLiP

PDB CCD ID: WKL
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N3 O S
InChI: InChI=1S/C9H11N3OS/c10-3-5-12(6-4-11)9(13)8-2-1-7-14-8/h1-2,7H,3,5-6,10H2
InChIKey: XDHJNESZDIBWEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N(CCN)CC#N)c1cccs1
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N(CCN)CC#N
CACTVS 3.385NCCN(CC#N)C(=O)c1sccc1
Name:N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
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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