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BioLiP

PDB CCD ID: VU8
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl2 N2 O3
InChI: InChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-18-11-14(20)4-5-17(18)26-16-9-13(12-22)8-15(21)10-16/h3-5,8-11H,1,6-7H2,2H3
InChIKey: QOMSOHZGJXVGPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
ACDLabs 12.01Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cc(C#N)cc(Cl)c2)cc1
CACTVS 3.385CN(CCOc1cc(Cl)ccc1Oc2cc(Cl)cc(c2)C#N)C(=O)C=C
Name:N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
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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