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BioLiP Library

PDB CCD ID: P4Z
Number of entries in BioLiP: 2
Chemical formula: C25 H19 Cl F N5 O
InChI: InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1
InChIKey: LACMSNCHWBQXEK-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl
CACTVS 3.385CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
CACTVS 3.385CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
OpenEye OEToolkits 2.0.7CC[C@H](C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl
Name:(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide
ChEMBL: CHEMBL5290005
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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