SEQ2FUN

BioLiP

PDB CCD ID: Q1I
Number of entries in BioLiP: 3
Chemical formula: C22 H28 N6
InChI: InChI=1S/C22H28N6/c1-14(2)28(4)22-19(21-24-26-27-25-21)18(16-10-6-5-7-11-16)15(3)20(23-22)17-12-8-9-13-17/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,24,25,26,27)
InChIKey: MCQOBJKNIOQORB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4
ACDLabs 12.01CC(C)N(C)c1nc(C2CCCC2)c(C)c(c1c1nnn[NH]1)c1ccccc1
Name:(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
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).