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BioLiP

PDB CCD ID: I6X
Number of entries in BioLiP: 1
Chemical formula: C30 H25 F N4 O
InChI: InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
InChIKey: TUGLMYZSOPKJOA-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC
OpenEye OEToolkits 1.9.2CCN1C=C(C=C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC
CACTVS 3.385CCN1C=C(C=C(C)C1=O)[C]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC
OpenEye OEToolkits 1.9.2CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC
ACDLabs 12.01O=C1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc(c4cc(C#CC)cnc4)c5)C
Name:5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one
ChEMBL: CHEMBL2152903
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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