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BioLiP

PDB CCD ID: HNU
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N3 O3
InChI: InChI=1S/C10H17N3O3/c1-3-6-12-10(16)8(13-7(2)14)4-5-9(11)15/h3,8H,1,4-6H2,2H3,(H2,11,15)(H,12,16)(H,13,14)/t8-/m0/s1
InChIKey: HRGCJYNJCSFORH-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC=C
OpenEye OEToolkits 2.0.7CC(=O)NC(CCC(=O)N)C(=O)NCC=C
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](CCC(=O)N)C(=O)NCC=C
CACTVS 3.385CC(=O)N[CH](CCC(N)=O)C(=O)NCC=C
Name:(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide

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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