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BioLiP Library

PDB CCD ID: D9T
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N3 O2
InChI: InChI=1S/C14H21N3O2/c1-17-9-11(5-6-12(17)18)13(19)16-10-14(15)7-3-2-4-8-14/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,19)
InChIKey: OYMFRGAWSOVJKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2
OpenEye OEToolkits 2.0.6CN1C=C(C=CC1=O)C(=O)NCC2(CCCCC2)N
Name:~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
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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