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BioLiP

PDB CCD ID: OE4
Number of entries in BioLiP: 4
Chemical formula: C24 H20 N4 O3
InChI: InChI=1S/C24H20N4O3/c29-22-20-5-1-2-6-21(20)23(30)28(22)13-16-7-9-19(10-8-16)26-24(31)27-14-18(15-27)17-4-3-11-25-12-17/h1-12,18H,13-15H2,(H,26,31)
InChIKey: BXJQNJNBPGVHBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=O)cccc4)=O)=O)C5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5
CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
Name:N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
ChEMBL: CHEMBL4546918
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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