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BioLiP

PDB CCD ID: QY2
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3 O2 S
InChI: InChI=1S/C14H13N3O2S/c1-19-17-14-16-13(18)12(20-14)8-9-4-5-11-10(7-9)3-2-6-15-11/h2-7,20H,8H2,1H3,(H,16,17,18)
InChIKey: MDVVXHGXULWASP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2
OpenEye OEToolkits 2.0.7CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3
CACTVS 3.385CON=C1NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2
Name:2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one
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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