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BioLiP

PDB CCD ID: 4Y6
Number of entries in BioLiP: 1
Chemical formula: C23 H17 Cl F4 N2 O3
InChI: InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1
InChIKey: ICXVPFPYYBKMTL-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
ACDLabs 12.01Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
CACTVS 3.385C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
OpenEye OEToolkits 1.9.2CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
CACTVS 3.385C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
Name:(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
ZINC: ZINC000263620545
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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