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BioLiP

PDB CCD ID: A1IB6
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N7 O6 S
InChI: InChI=1S/C28H27N7O6S/c1-3-34(42(38,39)20-8-9-21(40-2)19(11-20)12-29)15-22-24(36)25(37)28(41-22)35-14-18(7-6-17-5-4-10-31-13-17)23-26(30)32-16-33-27(23)35/h4-5,8-11,13-14,16,22,24-25,28,36-37H,3,15H2,1-2H3,(H2,30,32,33)
InChIKey: CNRYAFNRBRLDCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC
CACTVS 3.385CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N
CACTVS 3.385CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N
OpenEye OEToolkits 2.0.7CCN(CC1C(C(C(O1)n2cc(c3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC
Name:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide
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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