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BioLiP

PDB CCD ID: F8A
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F3 N O2
InChI: InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)
InChIKey: XAYKLHUEULGGGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccccc1Cn3c2c(C(=O)O)cccc2c4c3CCCC4
CACTVS 3.341OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12
Name:9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
ChEMBL: CHEMBL474942
ZINC: ZINC000034096411
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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