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BioLiP

PDB CCD ID: UHM
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N3 O2 S
InChI: InChI=1S/C13H11N3O2S/c14-5-6-18-12-4-2-1-3-11(12)13(17)15-7-10-8-16-19-9-10/h1-4,8-9H,6-7H2,(H,15,17)
InChIKey: PZOXHLAZHKNFDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2scc(CNC(c1c(OCC#N)cccc1)=O)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCc2cnsc2)OCC#N
CACTVS 3.385O=C(NCc1csnc1)c2ccccc2OCC#N
Name:2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide
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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