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BioLiP

PDB CCD ID: SP7
Number of entries in BioLiP: 2
Chemical formula: C10 H23 N3 O
InChI: InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKey: NCHUZACAGJBRLA-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CCNCCCCN)NC(C)=O
OpenEye OEToolkits 1.5.0C[C@@H](CCNCCCCN)NC(=O)C
OpenEye OEToolkits 1.5.0CC(CCNCCCCN)NC(=O)C
CACTVS 3.341C[C@@H](CCNCCCCN)NC(C)=O
ACDLabs 10.04O=C(NC(CCNCCCCN)C)C
Name:N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide;
S-N1-AcMeSpermidine
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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