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BioLiP

PDB CCD ID: ZZV
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F N3 O4 S
InChI: InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
InChIKey: RJWBOLLTMJMYNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
CACTVS 3.370CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F)cc4)C)C
OpenEye OEToolkits 1.7.0CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
Name:N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
ChEMBL: CHEMBL513189
ZINC: ZINC000035078403
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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