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BioLiP

PDB CCD ID: 8Y6
Number of entries in BioLiP: 2
Chemical formula: C25 H14 F2 N4 O5
InChI: InChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
InChIKey: ZPEMEBKNEHMBJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
CACTVS 3.385OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O
OpenEye OEToolkits 1.9.2c1coc2c1c(cc3c2c(c(n3Cc4cc5c(cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F
Name:4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
ChEMBL: CHEMBL3125026
ZINC: ZINC000095920932
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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