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BioLiP

PDB CCD ID: WHH
Number of entries in BioLiP: 2
Chemical formula: C26 H22 F N3 O6
InChI: InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F
ACDLabs 12.01O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
CACTVS 3.370COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
Name:4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
ChEMBL: CHEMBL3359091
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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