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BioLiP

PDB CCD ID: UL9
Number of entries in BioLiP: 4
Chemical formula: C4 H5 N S
InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C=CCN=C=S
ACDLabs 12.01C=CC\N=C=S
Name:3-isothiocyanatoprop-1-ene
ChEMBL: CHEMBL233248
ZINC: ZINC000001687017
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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