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BioLiP

PDB CCD ID: G0W
Number of entries in BioLiP: 6
Chemical formula: C37 H56 N6 O6
InChI: InChI=1S/C37H56N6O6/c1-6-42(7-2,29-32-20-12-14-22-34(32)40(46)47)26-18-10-16-24-38-31(5)28-36(44)39(37(38)45)25-17-11-19-27-43(8-3,9-4)30-33-21-13-15-23-35(33)41(48)49/h12-15,20-23,28H,6-11,16-19,24-27,29-30H2,1-5H3/q+2
InChIKey: WLTAFWKKNBLBHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](CC)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
OpenEye OEToolkits 1.7.6CC[N+](CC)(CCCCCN1C(=CC(=O)N(C1=O)CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]
Name:1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL
ChEMBL: CHEMBL3623902
ZINC: ZINC000150383719
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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