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BioLiP

PDB CCD ID: 9D0
Number of entries in BioLiP: 4
Chemical formula: C23 H30 N4 O2 S
InChI: InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
InChIKey: SZWXXUKSELBLQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
Name:N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
ChEMBL: CHEMBL4517402
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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