SEQ2FUN

BioLiP

PDB CCD ID: O4F
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4 O
InChI: InChI=1S/C16H20N4O/c1-12-10-18-7-2-14(12)20-8-3-13(4-9-20)15(21)19-16(11-17)5-6-16/h2,7,10,13H,3-6,8-9H2,1H3,(H,19,21)
InChIKey: VADYKWPOUVEKIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
Name:N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).