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BioLiP

PDB CCD ID: JYI
Number of entries in BioLiP: 2
Chemical formula: C27 H23 Cl O2
InChI: InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKey: FRTYVAKGTFXRNY-CSKARUKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13
ACDLabs 12.01O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
Name:3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
ZINC: ZINC000065731567
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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