W7H

5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:	2013-03-12
Last modified:	2014-03-05

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1 entries where W7H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

2D diagram of W7H

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Chemical Component Summary
Name	5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-(2-naphthalen-2-ylethyl)-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
Formula	C₁₇ H₁₄ N₂ O₄
Molecular Weight	310.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3
SMILES	CACTVS	3.370	OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
InChIKey	InChI	1.03	KSYLGIQAFNZWOO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73010367
ChEMBL	CHEMBL3991249

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.