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BioLiP

PDB CCD ID: J27
Number of entries in BioLiP: 3
Chemical formula: C14 H14 Cl F N
InChI: InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
InChIKey: NTGIJTSMASUCKW-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F
CACTVS 3.385Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl
Name:[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
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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