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BioLiP Library

PDB CCD ID: 95X
Number of entries in BioLiP: 2
Chemical formula: C22 H17 Cl2 F O3
InChI: InChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1
InChIKey: RHZRLFIWQWRTKH-PPOCWRSBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(cc2)O[C@@H](C)c3c(ccc(c3Cl)F)Cl)/C=C/C(=O)O
CACTVS 3.385C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl
CACTVS 3.385C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(cc2)OC(C)c3c(ccc(c3Cl)F)Cl)C=CC(=O)O
ACDLabs 12.01Clc1ccc(F)c(Cl)c1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1
Name:(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
ChEMBL: CHEMBL5087882
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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