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BioLiP

PDB CCD ID: X54
Number of entries in BioLiP: 1
Chemical formula: C9 H23 N3 O2
InChI: InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
InChIKey: WAYWJVQKELFVTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(NCCCCNCCCN)(O)O
CACTVS 3.385CC(O)(O)NCCCCNCCCN
ACDLabs 12.01C(CCNCCCCNC(C)(O)O)N
Name:1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
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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