SEQ2FUN

BioLiP

PDB CCD ID: 25G
Number of entries in BioLiP: 2
Chemical formula: C27 H28 N6 O
InChI: InChI=1S/C27H28N6O/c34-27(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(26-30-32-33-31-26)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,34)(H,30,31,32,33)
InChIKey: DXIJKKFLXBIMCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
ACDLabs 12.01O=C(c1nc(ccc1)CC2CCCCC2)Nc4c(cc(c3nnnn3)cc4)Cc5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5
Name:N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide
ZINC: ZINC000098208093
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).