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BioLiP

PDB CCD ID: QXL
Number of entries in BioLiP: 3
Chemical formula: C11 H14 N4 O2 S
InChI: InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1
InChIKey: AZZWDFMEYOBJAU-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3
ACDLabs 12.01O=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1
CACTVS 3.385O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23
CACTVS 3.385O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3
Name:(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-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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