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BioLiP

PDB CCD ID: A1ACW
Number of entries in BioLiP: 15
Chemical formula: C12 H8 Cl F N4 O
InChI: InChI=1S/C12H8ClFN4O/c13-12-15-5-8(14)11(18-12)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18)
InChIKey: UYDQRUSDQWWEED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Nc3c(cnc(n3)Cl)F)CC(=O)N2
CACTVS 3.385Fc1cnc(Cl)nc1Nc2ccc3NC(=O)Cc3c2
ACDLabs 12.01Fc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1
Name:5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
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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