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BioLiP

PDB CCD ID: LBH
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O2
InChI: InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2ccccc2c1CCNCc3ccc(/C=C/C(=O)NO)cc3
OpenEye OEToolkits 2.0.4Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)/C=C/C(=O)NO
CACTVS 3.385Cc1[nH]c2ccccc2c1CCNCc3ccc(C=CC(=O)NO)cc3
OpenEye OEToolkits 2.0.4Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)C=CC(=O)NO
Name:Panobinostat
ChEMBL: CHEMBL483254
DrugBank: DB06603
ZINC: ZINC000022010649
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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