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BioLiP

PDB CCD ID: X59
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N3 O4
InChI: InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKey: YITHRAGTKVMJPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC
CACTVS 3.385COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
Name:4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic 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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