SEQ2FUN

BioLiP

PDB CCD ID: K7C
Number of entries in BioLiP: 2
Chemical formula: C25 H30 F N5 O
InChI: InChI=1S/C25H30FN5O/c1-16-20(17-9-11-19(26)12-10-17)21(24-28-30-31-29-24)23(25(15-32-2)13-5-6-14-25)27-22(16)18-7-3-4-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,28,29,30,31)
InChIKey: LIYRSWZUQWQZTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)C3(CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F
ACDLabs 12.01Fc1ccc(cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c1nnn[NH]1
Name:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
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).