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BioLiP

PDB CCD ID: H59
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F N3 O6 S2
InChI: InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,14,24,28-29,31H,6,13H2,1-5H3/t24-/m1/s1
InChIKey: FIWSMJXHIVIUAK-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
OpenEye OEToolkits 1.5.0CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
CACTVS 3.341CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
ACDLabs 10.04Fc1ccc(cc1C)CN4C(=O)C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C(O)C4C(C)(C)CC
Name:N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
ChEMBL: CHEMBL585383
ZINC: ZINC000101294469
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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