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BioLiP

PDB CCD ID: VTN
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Cl2 N2 O2
InChI: InChI=1S/C18H14Cl2N2O2/c1-2-18(23)22-6-5-12-3-4-16(20)17(9-12)24-15-8-13(11-21)7-14(19)10-15/h2-4,7-10H,1,5-6H2,(H,22,23)
InChIKey: NTQXELUQORLKIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C#N
ACDLabs 12.01Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O)C=C
OpenEye OEToolkits 2.0.7C=CC(=O)NCCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl
Name:N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}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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