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BioLiP

PDB CCD ID: WEC
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N4
InChI: InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4
ACDLabs 12.01CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
CACTVS 3.385CN1CCN(CC1)C2=Nc3ccccc3Nc4ccccc24
Name:11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
ChEMBL: CHEMBL73538
ZINC: ZINC000026377671
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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