SEQ2FUN

BioLiP

PDB CCD ID: 7Z5
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O3
InChI: InChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKey: GXDVHWJUYDHZKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2
OpenEye OEToolkits 1.7.0CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2
Name:5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
ChEMBL: CHEMBL1084927
ZINC: ZINC000049035074
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).