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BioLiP

PDB CCD ID: 1CX
Number of entries in BioLiP: 1
Chemical formula: C15 H12 F3 I N2 O3
InChI: InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
InChIKey: BDLJJGJCIWWATJ-OOHURIHSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Ic2ccc(\N=C1\C(=CC=C(F)C1F)C(=O)NOCCO)c(F)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)N=C2C(C(=CC=C2C(=O)NOCCO)F)F
CACTVS 3.341OCCONC(=O)C1=CC=C(F)[CH](F)C1=Nc2ccc(I)cc2F
CACTVS 3.341OCCONC(=O)C1=CC=C(F)[C@@H](F)C1=Nc2ccc(I)cc2F
Name:(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
DrugBank: DB06892
ZINC: ZINC000100034955
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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