SEQ2FUN

BioLiP

PDB CCD ID: B42
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N4 O6 S2
InChI: InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)/t24-/m1/s1
InChIKey: TXEOLWVIZKSKML-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C
CACTVS 3.341CC(C)CC[C]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CC(C)CC[C@@]1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C
ACDLabs 10.04O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC(C)C)CN(C3=O)C4CCCC4)C
CACTVS 3.341CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
Name:N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide;
N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide
ChEMBL: CHEMBL566079
ZINC: ZINC000100095145
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).