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BioLiP

PDB CCD ID: A1AN2
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N7 O2 S
InChI: InChI=1S/C23H25N7O2S/c1-13(2)20(15-6-5-14-4-3-7-33(31,32)19(14)8-15)30-22-17-9-18(29-21(17)27-12-28-22)16-10-25-23(24)26-11-16/h5-6,8-13,20H,3-4,7H2,1-2H3,(H2,24,25,26)(H2,27,28,29,30)/t20-/m1/s1
InChIKey: JKDWQUINMIAHPJ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N
ACDLabs 12.01Nc1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4
Name:7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
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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