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BioLiP

PDB CCD ID: A1AMT
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O2 S
InChI: InChI=1S/C18H21N5O2S/c1-11(2)15(23-18-16-17(20-9-19-16)21-10-22-18)13-6-5-12-4-3-7-26(24,25)14(12)8-13/h5-6,8-11,15H,3-4,7H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1
InChIKey: AFWXUUKRKMPOIZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]cnc21)c1ccc2CCCS(=O)(=O)c2c1
Name:7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-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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