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BioLiP

PDB CCD ID: XX9
Number of entries in BioLiP: 2
Chemical formula: C26 H28 Cl2 N2 O2
InChI: InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3
InChIKey: IDACWMHIKWNAEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl
ACDLabs 12.01O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3
CACTVS 3.385CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
Name:N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
ChEMBL: CHEMBL5278485
ZINC: ZINC000230505814
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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