SEQ2FUN

BioLiP

PDB CCD ID: A1IRK
Number of entries in BioLiP: 1
Chemical formula: C21 H32 N6 O5 S
InChI: InChI=1S/C21H32N6O5S/c1-14(2)9-19(21(29)25-30)20(28)23-17-7-5-16(6-8-17)11-27-12-18(24-26-27)10-22-33(31,32)13-15(3)4/h5-8,12,14-15,19,22,30H,9-11,13H2,1-4H3,(H,23,28)(H,25,29)/t19-/m1/s1
InChIKey: NTQUMUSAQQXISN-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@@H](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO
CACTVS 3.385CC(C)C[CH](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1
Name:(2~{R})-2-(2-methylpropyl)-~{N}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{N}'-oxidanyl-propanediamide
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).