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BioLiP

PDB CCD ID: H5S
Number of entries in BioLiP: 2
Chemical formula: C27 H30 F N3 O6 S2
InChI: InChI=1S/C27H30FN3O6S2/c1-15-12-16(6-9-20(15)28)13-31-25(27(2,3)4)23(32)21(26(31)33)22-18-8-7-17-10-11-30(38(5,34)35)14-19(17)24(18)39(36,37)29-22/h6-9,12,25,32H,10-11,13-14H2,1-5H3/t25-/m1/s1
InChIKey: YRWZNTIWOPXYQZ-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CN2C(C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CN2[C@H](C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C
CACTVS 3.341Cc1cc(CN2[CH](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
ACDLabs 10.04Fc1ccc(cc1C)CN5C(=O)C(C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=O)C)=C(O)C5C(C)(C)C
Name:(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
ZINC: ZINC000103544313
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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