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BioLiP

PDB CCD ID: B2W
Number of entries in BioLiP: 1
Chemical formula: C6 H7 F3 N2
InChI: InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
InChIKey: DQLAMAHCMYJIBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CN=C(C=CN1)C(F)(F)F
CACTVS 3.385FC(F)(F)C1=NCCNC=C1
Name:5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
ZINC: ZINC000002578139
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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