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BioLiP

PDB CCD ID: 91J
Number of entries in BioLiP: 2
Chemical formula: C17 H24 N4 O S
InChI: InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22)
InChIKey: JXQVQMRDGUVMOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2
ACDLabs 12.01C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C
CACTVS 3.385CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2
Name:2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL5178541
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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