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BioLiP

PDB CCD ID: CQN
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N2 O
InChI: InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
InChIKey: UIEATEWHFDRYRU-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
CACTVS 3.385CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Name:Bepridil
ChEMBL: CHEMBL400696
ZINC: ZINC000003812918
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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