SEQ2FUN

BioLiP

PDB CCD ID: VU4
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N O2
InChI: InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKey: MRBFWTDIRYEDBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN)C(=O)O
CACTVS 3.385NCCc1ccc(cc1)C(O)=O
ACDLabs 12.01C(=O)(O)c1ccc(cc1)CCN
Name:4-(2-aminoethyl)benzoic acid
ChEMBL: CHEMBL131305
ZINC: ZINC000000403992
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).