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BioLiP

PDB CCD ID: SP6
Number of entries in BioLiP: 2
Chemical formula: C21 H16 N2 O4 S
InChI: InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4
CACTVS 3.341O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2
Name:BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
ChEMBL: CHEMBL409536
DrugBank: DB08561
ZINC: ZINC000029133346
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)(download the PDF file).
  • 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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