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BioLiP

PDB CCD ID: A1BJH
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Cl F N3 O4
InChI: InChI=1S/C15H11ClFN3O4/c16-10-6-8(3-4-11(10)17)20-12(21)7-19-14(22)9-2-1-5-18-13(9)15(23)24/h1-6H,7H2,(H,19,22)(H,20,21)(H,23,24)
InChIKey: SEYIPRFGSMAHNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)c2
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)C(=O)O)C(=O)NCC(=O)Nc2ccc(c(c2)Cl)F
ACDLabs 14.52OC(=O)c1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
Name:3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid
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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