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BioLiP

PDB CCD ID: KE8
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N7 O2 S
InChI: InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)
InChIKey: JNPRPMBJODOFEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C
OpenEye OEToolkits 2.0.7CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C
Name:6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
ChEMBL: CHEMBL4650285
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)(download the PDF file).
  • 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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