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BioLiP Library

PDB CCD ID: HQX
Number of entries in BioLiP: 1
Chemical formula: C11 H17 Br N2 O2
InChI: InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1
InChIKey: RXUWJGHXIHPACB-WPRPVWTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)NCC#CBr)NC(=O)C
CACTVS 3.385CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr
CACTVS 3.385CC[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NCC#CBr)NC(=O)C
Name:(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide
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)(download the PDF file).
  • 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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