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BioLiP

PDB CCD ID: ZZP
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F N4 O4 S
InChI: InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-11,13H,12H2,1-2H3,(H,26,27)/b24-15+
InChIKey: WCHXKEIXBGDHMP-BUVRLJJBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1COC1=CC(=CC(=Nc2c(nc3ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)C1)OC
CACTVS 3.352COC1=CC(=CC(C1)=Nc2nc3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC
ACDLabs 10.04Fc1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3\N=C2/C=C(OC)C=C(OC)C2
OpenEye OEToolkits 1.6.1COC1=CC(=C/C(=N\c2c(nc3ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)/C1)OC
Name:N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
ZINC: ZINC000103563001
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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