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BioLiP

PDB CCD ID: IIV
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Br N3 O3
InChI: InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKey: JMTFRQZEUVQLRL-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr
CACTVS 3.385CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)NC(CC(=O)N)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](CC(=O)N)C(=O)NCC#CBr
Name:(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide
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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