SEQ2FUN

BioLiP

PDB CCD ID: LQ7
Number of entries in BioLiP: 8
Chemical formula: C23 H26 N2 O2 S
InChI: InChI=1S/C23H26N2O2S/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3
InChIKey: LCQJRANJHOEQFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(c1c(cccc1)OCc2cc(C)ccc2)N(Cc3cccs3)CCCN
OpenEye OEToolkits 2.0.7Cc1cccc(c1)COc2ccccc2C(=O)N(CCCN)Cc3cccs3
CACTVS 3.385Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1
Name:N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
ChEMBL: CHEMBL1289953
ZINC: ZINC000035076019
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).