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BioLiP

PDB CCD ID: A1A3Q
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N4 O
InChI: InChI=1S/C10H12N4O/c1-7(11-8(2)15)10-13-12-9-5-3-4-6-14(9)10/h3-7H,1-2H3,(H,11,15)/t7-/m0/s1
InChIKey: VMFJFKMORNSDKQ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H](c1nnc2n1cccc2)NC(=O)C
OpenEye OEToolkits 3.1.0.0CC(c1nnc2n1cccc2)NC(=O)C
CACTVS 3.385C[CH](NC(C)=O)c1nnc2ccccn12
CACTVS 3.385C[C@H](NC(C)=O)c1nnc2ccccn12
ACDLabs 14.52CC(=O)NC(C)c1nnc2ccccn21
Name:N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
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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