SEQ2FUN

BioLiP

PDB CCD ID: 5TU
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O2
InChI: InChI=1S/C14H14N2O2/c1-9-7-12(8-16(2)14(9)18)10-3-5-11(6-4-10)13(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKey: LCFYRSDVZKRXGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)N
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2ccc(cc2)C(N)=O
Name:4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide
ChEMBL: CHEMBL3822498
ZINC: ZINC000584905258
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).