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BioLiP

PDB CCD ID: G5Z
Number of entries in BioLiP: 2
Chemical formula: C13 H14 N4 O2 S
InChI: InChI=1S/C13H14N4O2S/c1-7(14)12(19)17-13-16-10(8(2)18)11(20-13)9-4-3-5-15-6-9/h3-7H,14H2,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKey: KLVIQLBTZDKJSI-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
CACTVS 3.385C[CH](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
Name:(2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
ChEMBL: CHEMBL4645614
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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