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BioLiP

PDB CCD ID: 6FT
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N2 O6 S
InChI: InChI=1S/C19H16N2O6S/c20-28(26,27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-21-10-16(19(24)25)18(23)17(22)11-21/h1-8,10-11,22H,9H2,(H,24,25)(H2,20,26,27)
InChIKey: ITQGYJSLTCSCLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
ACDLabs 12.01O=C1C(=CN(C=C1C(O)=O)Cc2ccc(cc2)c3ccc(cc3)S(N)(=O)=O)O
Name:5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
ChEMBL: CHEMBL3818057
ZINC: ZINC000584904720
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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