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BioLiP Library

PDB CCD ID: 8NL
Number of entries in BioLiP: 6
Chemical formula: C23 H22 Cl F3 O2
InChI: InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1
InChIKey: OMFRMAHOUUJSGP-AZUAARDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(COC(=O)[CH]2[CH](C=C(Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
CACTVS 3.385Cc1c(COC(=O)[C@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccccc2)COC(=O)[C@H]3C(C3(C)C)/C=C(\C(F)(F)F)/Cl
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccccc2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl
Name:(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
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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