SEQ2FUN

BioLiP

PDB CCD ID: E8R
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O3
InChI: InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1
InChIKey: OPDKYCNMBLFHGN-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C)CNC(=O)N[C@H](CC(C)C)C(=O)NO
CACTVS 3.385CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
Name:(2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
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).