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BioLiP

PDB CCD ID: VQK
Number of entries in BioLiP: 1
Chemical formula: C24 H18 Cl2 N2 O3
InChI: InChI=1S/C24H18Cl2N2O3/c1-2-24(29)28-20-5-3-4-16(11-20)8-9-30-23-14-18(25)6-7-22(23)31-21-12-17(15-27)10-19(26)13-21/h2-7,10-14H,1,8-9H2,(H,28,29)
InChIKey: JKEJVDFTNRUUBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc(c3)Cl)C#N)Cl
CACTVS 3.385Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCc3cccc(NC(=O)C=C)c3)c1
ACDLabs 12.01Clc1cc(OCCc2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2)cc1
Name:N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-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)(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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