SEQ2FUN

BioLiP

PDB CCD ID: X5O
Number of entries in BioLiP: 4
Chemical formula: C27 H29 N5 O
InChI: InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
InChIKey: BBGOSBDSLYHMRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
ACDLabs 12.01O=C(c1cc(c2nnc(C)[NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)cc1
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5
Name:denifanstat;
4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
ChEMBL: CHEMBL3661754
DrugBank: DB17576
ZINC: ZINC000150188638
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).