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BioLiP

PDB CCD ID: N48
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N3 O4 S
InChI: InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3
InChIKey: OHKRNOLZIOHQBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C
CACTVS 3.385COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
ACDLabs 12.01O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
Name:4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
ChEMBL: CHEMBL4096095
ZINC: ZINC000584905781
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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