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BioLiP

PDB CCD ID: XOB
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N2 O5 S
InChI: InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m1/s1
InChIKey: MXQGCMQXTPTJJT-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
CACTVS 3.385ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)OC[C@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
Name:1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-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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