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BioLiP Library

PDB CCD ID: DFZ
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O
InChI: InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCCO
Name:3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
ChEMBL: CHEMBL366312
DrugBank: DB07655
ZINC: ZINC000006475919
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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