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BioLiP

PDB CCD ID: G7O
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O S
InChI: InChI=1S/C14H14N2OS/c1-2-14(17)16(10-7-8-10)9-13-15-11-5-3-4-6-12(11)18-13/h2-6,10H,1,7-9H2
InChIKey: UIQVVKYYEHVSIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3
CACTVS 3.385C=CC(=O)N(Cc1sc2ccccc2n1)C3CC3
Name:N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide
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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