SEQ2FUN

BioLiP

PDB CCD ID: 9D6
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O2 S
InChI: InChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKey: VDWQEXVBMIBDPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4
ACDLabs 12.01C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3c(N=CNC3=O)sc4)=O)CC
OpenEye OEToolkits 2.0.6CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4
Name:N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
ChEMBL: CHEMBL4435700
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).