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BioLiP

PDB CCD ID: A1LW7
Number of entries in BioLiP: 1
Chemical formula: C18 H14 F3 N3 O7
InChI: InChI=1S/C18H14F3N3O7/c1-22-10-5-8(15(27)14-12(25)3-2-4-13(14)26)11(24(30)31)6-9(10)16(28)23(17(22)29)7-18(19,20)21/h5-6,25H,2-4,7H2,1H3
InChIKey: ZFGHZLLDLQYOBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2cc(c(cc2C(=O)N(C1=O)CC(F)(F)F)[N+](=O)[O-])C(=O)C3=C(CCCC3=O)O
CACTVS 3.385CN1C(=O)N(CC(F)(F)F)C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O
Name:1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-dione
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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