BRU

5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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3 entries where BRU is found as a standalone ligand136 entries where BRU is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	3
Bond Count	34
Aromatic Bond Count	0

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Chemical Component Summary
Name	5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₉ H₁₂ Br N₂ O₈ P
Molecular Weight	387.078
Type	DNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
SMILES	CACTVS	3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	LHLHVDBXXZVYJT-RRKCRQDMSA-N

Drug Info: DrugBank

DrugBank ID	DB01903
Name	5-Bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
Groups	experimental
Synonyms	5-Bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
CAS number	51432-32-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidylate synthase ThyX	MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMK...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682