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BioLiP

PDB CCD ID: A5K
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Cl F3 N3
InChI: InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
Name:1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
ZINC: ZINC000006083835
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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