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BioLiP

PDB CCD ID: XY2
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N5 O4
InChI: InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
InChIKey: YSVJZZZGPPWEIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
CACTVS 3.341CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
Name:N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
DrugBank: DB08751
ZINC: ZINC000016051901
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).
  • 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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