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BioLiP

PDB CCD ID: HNM
Number of entries in BioLiP: 3
Chemical formula: C10 H14 N2 O2
InChI: InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)
InChIKey: UMLOUOBDBGOHHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNCCCC(=O)c1ccc(O)nc1
OpenEye OEToolkits 1.7.0CNCCCC(=O)c1ccc(nc1)O
ACDLabs 12.01O=C(c1cnc(O)cc1)CCCNC
Name:1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
ZINC: ZINC000008576216
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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