SEQ2FUN

BioLiP

PDB CCD ID: MN7
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N O2
InChI: InChI=1S/C12H17NO2/c1-9(2)7-13-8-10-3-5-11(6-4-10)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKey: UHUHLFVTIXJYPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CNCc1ccc(cc1)C(=O)O
ACDLabs 10.04O=C(O)c1ccc(cc1)CNCC(C)C
CACTVS 3.341CC(C)CNCc1ccc(cc1)C(O)=O
Name:1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
ChEMBL: CHEMBL1234386
ZINC: ZINC000010474887
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).