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BioLiP

PDB CCD ID: BVN
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3 O5
InChI: InChI=1S/C22H27N3O5/c1-3-24(4-2)15-16-30-22(27)18-5-9-19(10-6-18)23-14-13-21(26)17-7-11-20(12-8-17)25(28)29/h5-12,23H,3-4,13-16H2,1-2H3
InChIKey: GUFSHTOIIPHZRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7CCN(CC)CCOC(=O)c1ccc(cc1)NCCC(=O)c2ccc(cc2)[N+](=O)[O-]
Name:2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate
ZINC: ZINC000008782981
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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