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BioLiP

PDB CCD ID: OZ5
Number of entries in BioLiP: 2
Chemical formula: C26 H21 F N4 O2
InChI: InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C
CACTVS 3.385CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O
CACTVS 3.385CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O
OpenEye OEToolkits 2.0.7CCC(C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C
Name:(2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
ChEMBL: CHEMBL4802045
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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