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BioLiP

PDB CCD ID: YAK
Number of entries in BioLiP: 2
Chemical formula: C23 H23 F N4 O6 S2
InChI: InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,26,29H,2-4,12H2,1H3,(H,25,27)/t16-,18+/m1/s1
InChIKey: PAEBVIJMNXTTAT-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3=C(C4CCCC4N(C3=O)Cc5ccc(cc5)F)O
CACTVS 3.341C[S](=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)[C@@H]4CCC[C@@H]4N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3=C([C@@H]4CCC[C@@H]4N(C3=O)Cc5ccc(cc5)F)O
ACDLabs 10.04Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45
CACTVS 3.341C[S](=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)[CH]4CCC[CH]4N(Cc5ccc(F)cc5)C3=O
Name:N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
ChEMBL: CHEMBL477014
ZINC: ZINC000053685061
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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