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BioLiP

PDB CCD ID: TY4
Number of entries in BioLiP: 5
Chemical formula: C22 H15 Br Cl3 N O3
InChI: InChI=1S/C22H15BrCl3NO3/c1-12-8-14(23)9-13(11-27-21(28)16-4-2-3-5-18(16)25)20(12)30-22(29)17-7-6-15(24)10-19(17)26/h2-10H,11H2,1H3,(H,27,28)
InChIKey: ZKSVHHXAFVAAHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02Brc2cc(c(OC(=O)c1ccc(Cl)cc1Cl)c(c2)CNC(=O)c3ccccc3Cl)C
CACTVS 3.352Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)Br
Name:4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
ChEMBL: CHEMBL1236463
ZINC: ZINC000058650835
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)(download the PDF file).
  • 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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