SEQ2FUN

BioLiP

PDB CCD ID: NV1
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2 O
InChI: InChI=1S/C13H20N2O/c1-9(2)15(12(16)8-14)13-10(3)6-5-7-11(13)4/h5-7,9H,8,14H2,1-4H3
InChIKey: XTROKJGKHGPNON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1N(C(C)C)C(=O)CN)C
CACTVS 3.385CC(C)N(C(=O)CN)c1c(C)cccc1C
Name:2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
ChEMBL: CHEMBL3302647
ZINC: ZINC000082288978

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).