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BioLiP Library

PDB CCD ID: BEL
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Br2 N4 O7
InChI: InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
InChIKey: LECLJMCDJUEAKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
CACTVS 3.341[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
ACDLabs 10.04O=CC(=O)CNC(=O)c1cc(N(CCBr)CCBr)c(cc1[N+]([O-])=O)[N+]([O-])=O
Name:2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE
DrugBank: DB04138
ZINC: ZINC000053684326
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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