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BioLiP

PDB CCD ID: EGH
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Br F N O4
InChI: InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKey: PWBKGPVHXOKOOE-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(ccc3F)Br
CACTVS 3.385COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
CACTVS 3.385COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1OC)OC)C(CC(=O)N2)c3cc(ccc3F)Br
Name:(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
ZINC: ZINC000002469612
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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