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BioLiP

PDB CCD ID: 46S
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N3
InChI: InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
InChIKey: JCQNRSJJJIDBPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		Cc1cc(ncn1)N2CCCCCC2
ACDLabs 12.01n1c(cc(nc1)C)N2CCCCCC2
Name:1-(6-methylpyrimidin-4-yl)azepane
ZINC: ZINC000011902799
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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