SEQ2FUN

BioLiP

PDB CCD ID: O3S
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N4 O
InChI: InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)
InChIKey: ZXTYIIDDTFQCGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN
ACDLabs 12.01CCC(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN
Name:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
ChEMBL: CHEMBL4544587
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).