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BioLiP

PDB CCD ID: IQ8
Number of entries in BioLiP: 4
Chemical formula: C14 H17 N3 O2 S
InChI: InChI=1S/C14H17N3O2S/c1-10(18)15-6-7-16-13(19)11-2-4-12(5-3-11)14-17-8-9-20-14/h2-5H,6-9H2,1H3,(H,15,18)(H,16,19)
InChIKey: RTMXZJKKASUKFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)NCCNC(=O)c1ccc(cc1)C2=NCCS2
Name:N-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
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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