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BioLiP

PDB CCD ID: N34
Number of entries in BioLiP: 2
Chemical formula: C21 H29 N5 O6 S2
InChI: InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKey: OCQGEVFPTYSQCK-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
ACDLabs 10.04O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C4N(N(C3=O)CCC(C)(C)C)CCC4)C
OpenEye OEToolkits 1.5.0CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C
OpenEye OEToolkits 1.5.0CC(C)(C)CCN1C(=O)C(=C([C@H]2[N@@]1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C
CACTVS 3.341CC(C)(C)CCN1N2CCC[CH]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
Name:N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide;
N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1, 2,4-benzothiadiazin-7-yl}methanesulfonamide
ZINC: ZINC000059157901
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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