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BioLiP

PDB CCD ID: ZES
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Br Cl F N2 O4
InChI: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)N(C(=O)N(C2=O)Cc3ccc(cc3F)Br)CC(=O)O
ACDLabs 10.04Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O
Name:[3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
ChEMBL: CHEMBL10413
DrugBank: DB02132
ZINC: ZINC000000596737
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)(download the PDF file).
  • 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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