SEQ2FUN

BioLiP

PDB CCD ID: 4BS
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O2
InChI: InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
InChIKey: QTWBKNVNGVYTNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN
CACTVS 3.341NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
Name:4-amino-N-[4-(benzyloxy)phenyl]butanamide
ChEMBL: CHEMBL478718
DrugBank: DB07104
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).