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BioLiP Library

PDB CCD ID: AOJ
Number of entries in BioLiP: 5
Chemical formula: C12 H9 F N2 O2
InChI: InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m1/s1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O
ACDLabs 12.01N1C(=O)CC(C1=O)c3cnc2c3cc(cc2)F
CACTVS 3.385Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)[C@H]3CC(=O)NC3=O
CACTVS 3.385Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1
Name:(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
ChEMBL: CHEMBL4061767
ZINC: ZINC000090557920
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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