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BioLiP Library

PDB CCD ID: XTD
Number of entries in BioLiP: 1
Chemical formula: C19 H10 Cl F6 N O S
InChI: InChI=1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2
InChIKey: IVHJBJJHYFIUOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)=O)ccc(cc3)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl
CACTVS 3.385Nc1scc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c3ccc(Cl)cc3
Name:{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
ChEMBL: CHEMBL564720
ZINC: ZINC000043009444
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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