SEQ2FUN

BioLiP

PDB CCD ID: 88Y
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O
InChI: InChI=1S/C13H14N2O/c1-8-11(9(2)16)7-13(15-8)10-5-3-4-6-12(10)14/h3-7,15H,14H2,1-2H3
InChIKey: WSWGBAXEVIRMAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1cc([nH]c1C)c2ccccc2N
OpenEye OEToolkits 2.0.6Cc1c(cc([nH]1)c2ccccc2N)C(=O)C
ACDLabs 12.01c1cccc(c1N)c2cc(c(n2)C)C(C)=O
Name:1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one
ChEMBL: CHEMBL4079686
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).