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BioLiP

PDB CCD ID: JZX
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N7 O3 S2
InChI: InChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-12-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-18(22)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)
InChIKey: JEHTXQHLTKVUGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4ccc(nc4)N)N5CCOCC5
CACTVS 3.352C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5
Name:5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
ChEMBL: CHEMBL1083810
ZINC: ZINC000044460363
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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