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BioLiP

PDB CCD ID: UTB
Number of entries in BioLiP: 0
Chemical formula: C27 H20 N2 O5
InChI: InChI=1S/C27H20N2O5/c30-14-22-21(31)12-23(34-22)29-13-19(26(32)28-27(29)33)9-5-15-4-6-18-8-7-16-2-1-3-17-10-11-20(15)25(18)24(16)17/h1-4,6-8,10-11,13,21-23,30-31H,12,14H2,(H,28,32,33)/t21-,22+,23+/m0/s1
InChIKey: SBUWMUFDYOCKMX-YTFSRNRJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O
OpenEye OEToolkits 2.0.7c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)[C@H]6C[C@@H]([C@H](O6)CO)O
CACTVS 3.385OC[CH]1O[CH](C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O
OpenEye OEToolkits 2.0.7c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)C6CC(C(O6)CO)O
Name:1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione
ChEMBL: CHEMBL3797341
ZINC: ZINC000196517088
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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