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BioLiP

PDB CCD ID: EJ3
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N4 O5
InChI: InChI=1S/C23H19FN4O5/c1-12(29)28-11-18(17-8-15(33-3)4-5-20(17)28)22(30)26-19-7-13(23(31)32)6-16(21(19)24)14-9-25-27(2)10-14/h4-11H,1-3H3,(H,26,30)(H,31,32)
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)n1cc(c2c1ccc(c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O)O
Name:3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
ChEMBL: CHEMBL4171749
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)(download the PDF file).
  • 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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