G0W

1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL

Created:	2015-10-19
Last modified:	2016-03-16

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1 entries where G0W is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	105
Chiral Atom Count	0
Bond Count	107
Aromatic Bond Count	12

2D diagram of G0W

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Chemical Component Summary
Name	1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL
Systematic Name (OpenEye OEToolkits)	5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium
Formula	C₃₇ H₅₆ N₆ O₆
Molecular Weight	680.877
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](CC)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.6	CC[N+](CC)(CCCCCN1C(=CC(=O)N(C1=O)CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](CC)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[N+](CC)(CCCCCN1C(=CC(=O)N(C1=O)CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]
InChI	InChI	1.03	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	InChI	1.03	WLTAFWKKNBLBHO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10372410
ChEMBL	CHEMBL3623902

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.