SEQ2FUN

BioLiP

PDB CCD ID: DJM
Number of entries in BioLiP: 12
Chemical formula: C13 H15 N3 O2 S
InChI: InChI=1S/C13H15N3O2S/c1-9-5-10(2)7-11(6-9)16-4-3-14-13(16)19-8-12(17)15-18/h3-7,18H,8H2,1-2H3,(H,15,17)
InChIKey: KKPWLEDZKPGXQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(cc(c1)C)n2ccnc2SCC(=O)NO
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)n2ccnc2SCC(=O)NO)C
CACTVS 3.385Cc1cc(C)cc(c1)n2ccnc2SCC(=O)NO
Name:2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide
ZINC: ZINC000011613699
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).