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BioLiP

PDB CCD ID: LWS
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F N2 O
InChI: InChI=1S/C15H15FN2O/c1-15(2)10-7-9(12-5-4-6-18(12)3)8-11(16)13(10)17-14(15)19/h4-8H,1-3H3,(H,17,19)
InChIKey: HNCQSUFMNDUIEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
OpenEye OEToolkits 1.7.6CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C
Name:7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
ChEMBL: CHEMBL4534216
ZINC: ZINC000230473005
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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