SEQ2FUN

BioLiP

PDB CCD ID: 8N7
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N6 O3
InChI: InChI=1S/C25H30N6O3/c32-25(22-8-4-7-19(26-22)15-17-5-2-1-3-6-17)27-21-10-9-18(24-28-30-31-29-24)16-23(21)34-20-11-13-33-14-12-20/h4,7-10,16-17,20H,1-3,5-6,11-15H2,(H,27,32)(H,28,29,30,31)
InChIKey: TYBWDMQVDBFQCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5
ACDLabs 12.01C(c4nc(C(Nc1c(cc(cc1)c2nnnn2)OC3CCOCC3)=O)ccc4)C5CCCCC5
CACTVS 3.385O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
Name:6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-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).