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BioLiP

PDB CCD ID: AVT
Number of entries in BioLiP: 1
Chemical formula: C21 H16 F N3 O4
InChI: InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)
InChIKey: DFNWHBVRWCMUBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C
OpenEye OEToolkits 2.0.7CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O
Name:2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
ChEMBL: CHEMBL4168032
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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