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BioLiP

PDB CCD ID: LFJ
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N2 O4
InChI: InChI=1S/C15H16N2O4/c1-11(18)16-5-2-6-17(8-7-16)15(19)12-3-4-13-14(9-12)21-10-20-13/h2-5,9H,6-8,10H2,1H3
InChIKey: BVVWUNAJSHTQLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3
CACTVS 3.385CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2
ACDLabs 12.01N1(CCN(C=CC1)C(C)=O)C(=O)c2cc3c(cc2)OCO3
Name:1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one
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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