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BioLiP

PDB CCD ID: O6V
Number of entries in BioLiP: 4
Chemical formula: C24 H19 N3 O4 S2
InChI: InChI=1S/C24H19N3O4S2/c1-13(31-19(28)11-18-22(29)25-16-9-5-6-10-17(16)33-18)21-26-23(30)20-15(12-32-24(20)27-21)14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H,25,29)(H,26,27,30)/t13-,18-/m0/s1
InChIKey: KTBNGJHCLCHCKH-UGSOOPFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C3=Nc4scc(c5ccccc5)c4C(=O)N3
OpenEye OEToolkits 2.0.7CC(C1=Nc2c(c(cs2)c3ccccc3)C(=O)N1)OC(=O)CC4C(=O)Nc5ccccc5S4
OpenEye OEToolkits 2.0.7C[C@@H](C1=Nc2c(c(cs2)c3ccccc3)C(=O)N1)OC(=O)C[C@H]4C(=O)Nc5ccccc5S4
CACTVS 3.385C[CH](OC(=O)C[CH]1Sc2ccccc2NC1=O)C3=Nc4scc(c5ccccc5)c4C(=O)N3
ACDLabs 12.01CC(OC(=O)CC2Sc1ccccc1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O
Name:(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
ZINC: ZINC000009155420
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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