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BioLiP

PDB CCD ID: BOH
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O3 S
InChI: InChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1
InChIKey: GDTJBYZKZGXLNU-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
CACTVS 3.385C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N
Name:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
ChEMBL: CHEMBL4639771
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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