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BioLiP

PDB CCD ID: A0C
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N4 O2 S
InChI: InChI=1S/C11H12N4O2S/c1-6-3-7(2)14-11(13-6)18-5-8-4-9(10(12)16)15-17-8/h3-4H,5H2,1-2H3,(H2,12,16)
InChIKey: LDIXARLLVUNHKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N
CACTVS 3.385Cc1cc(C)nc(SCc2onc(c2)C(N)=O)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCc2cc(no2)C(=O)N)C
Name:5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide
ZINC: ZINC000263620691
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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