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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: RJ1
Number of entries in BioLiP: 2
Chemical formula: C9 H9 Cl F3 N5
InChI: InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKey: IGFTZEOFHWPCDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)F
ACDLabs 10.04Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F
Name:N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide;
2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
ChEMBL: CHEMBL219484
DrugBank: DB08478
ZINC: ZINC000000073041

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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