SEQ2FUN

BioLiP

PDB CCD ID: 3AO
Number of entries in BioLiP: 1
Chemical formula: C8 H9 N O
InChI: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)c1cccc(N)c1
ACDLabs 12.01O=C(c1cc(N)ccc1)C
OpenEye OEToolkits 1.7.0CC(=O)c1cccc(c1)N
Name:1-(3-aminophenyl)ethanone
ChEMBL: CHEMBL3408644
ZINC: ZINC000000157542
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).