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BioLiP

PDB CCD ID: O6S
Number of entries in BioLiP: 8
Chemical formula: C24 H19 N3 O5 S
InChI: InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)
InChIKey: YOFCRYWWKQMPEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
ACDLabs 12.01C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O
Name:(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
ZINC: ZINC000017988990
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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