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BioLiP

PDB CCD ID: G6E
Number of entries in BioLiP: 3
Chemical formula: C13 H15 N5 O2 S
InChI: InChI=1S/C13H15N5O2S/c1-6(14)12(20)18-13-17-10(7(2)19)11(21-13)8-3-9(15)5-16-4-8/h3-6H,14-15H2,1-2H3,(H,17,18,20)/t6-/m1/s1
InChIKey: DVUMUHRRODTQIU-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)N
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)N
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
Name:(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
ChEMBL: CHEMBL4640214
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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