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BioLiP

PDB CCD ID: CZQ
Number of entries in BioLiP: 3
Chemical formula: C21 H28 F2 N2 O5
InChI: InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1
InChIKey: YRGXPDDUADZCCU-BAMVQPFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CCCC3)OC(F)F
CACTVS 3.385C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3CCCC3)OC(F)F
CACTVS 3.385C[C@@H]1CN(C[C@@H](C)O1)C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2
Name:2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
ZINC: ZINC000473136172
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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