BR8

BARBITURIC ACID

Created:	2012-12-19
Last modified:	2014-09-05

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8 entries where BR8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	13
Aromatic Bond Count	0

2D diagram of BR8

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Chemical Component Summary
Name	BARBITURIC ACID
Systematic Name (OpenEye OEToolkits)	1,3-diazinane-2,4,6-trione
Formula	C₄ H₄ N₂ O₃
Molecular Weight	128.086
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)NC(=O)C1
SMILES	CACTVS	3.385	O=C1CC(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	1.9.2	C1C(=O)NC(=O)NC1=O
Canonical SMILES	CACTVS	3.385	O=C1CC(=O)NC(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	C1C(=O)NC(=O)NC1=O
InChI	InChI	1.03	InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKey	InChI	1.03	HNYOPLTXPVRDBG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6211
ChEMBL	CHEMBL574699
ChEBI	CHEBI:16294
CCDC/CSD	EFOZAB04, QISHOS, EFOZAB03, KIPWEO, BARBAD02, MEBRIV, EFOZAB01, MUYTEG, BARBAD05, BARBAC01, BARBAD04, BARBAD15, BARBAD14, EFOZAB, KEWSIR, KITGEC, BARBAD13, BARBAD17, BARBAD03, MEGCUX, BARBAD16, EFOZAB02, BARBAD11, BARBAC02, HOXHAE, BARBAD10, BARBAD07, BARBAD12, BARBAD09, BARBAD08, GIGQIX, EVUMOX, DOZLUZ, BARBAD06, BARBAD01, BARBAC04, FADFEZ
COD	7225094, 2104207, 2104208, 2104209, 2104910, 2104911, 4505326, 4505327, 7112884, 2100270, 2100271, 2100272, 2100273, 2100275, 2100274, 2100276, 2100277, 2100278, 2100279, 2100280, 2100281, 2100282, 2100283

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.