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BioLiP

PDB CCD ID: R3Z
Number of entries in BioLiP: 3
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-/m0/s1
InChIKey: MXQGCMQXTPTJJT-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
CACTVS 3.385ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
ACDLabs 12.01c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
Name:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000028362671
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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