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BioLiP

PDB CCD ID: OJ7
Number of entries in BioLiP: 2
Chemical formula: C15 H10 Cl F3 N2
InChI: InChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3
InChIKey: DFUZKSKLYCWMQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2ccccc2c1c3ncc(cc3Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)c3c(cc(cn3)C(F)(F)F)Cl
ACDLabs 12.01c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3
Name:3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
ZINC: ZINC000001397491
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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