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BioLiP

PDB CCD ID: Z5Y
Number of entries in BioLiP: 2
Chemical formula: C24 H19 Cl2 F O3
InChI: InChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1
InChIKey: JHFVJNXUDGWYLT-HJTPGIPUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
OpenEye OEToolkits 2.0.7C[C@@H](c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)/C=C/C(=O)O
CACTVS 3.385C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
OpenEye OEToolkits 2.0.7CC(c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)C=CC(=O)O
CACTVS 3.385C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
Name:(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
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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