SEQ2FUN

BioLiP

PDB CCD ID: OYX
Number of entries in BioLiP: 3
Chemical formula: C24 H28 N2 O S
InChI: InChI=1S/C24H28N2OS/c27-24(15-21-17-25-16-20-9-4-5-11-23(20)21)26(18-22-10-6-14-28-22)13-12-19-7-2-1-3-8-19/h4-6,9-11,14,16-17,19H,1-3,7-8,12-13,15,18H2
InChIKey: COUGPWQMAYMVGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4
CACTVS 3.385O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4
ACDLabs 12.01O=C(Cc1cncc2ccccc21)N(CCC1CCCCC1)Cc1cccs1
Name:N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide
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).