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BioLiP Library

PDB CCD ID: 9AK
Number of entries in BioLiP: 2
Chemical formula: C6 H16 N2 O
InChI: InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3
InChIKey: OEDKOOAJXTXCQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(N)CNCCO
OpenEye OEToolkits 2.0.6CC(C)(CNCCO)N
Name:N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
ZINC: ZINC000019366922
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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