BNU

6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Created:	2012-09-05
Last modified:	2013-04-03

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1 entries where BNU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	6

2D diagram of BNU

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Chemical Component Summary
Name	6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-bromanyl-1-ethyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid
Formula	C₁₆ H₁₈ Br N₃ O₃
Molecular Weight	380.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
SMILES	CACTVS	3.370	CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
SMILES	OpenEye OEToolkits	1.7.6	CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
Canonical SMILES	CACTVS	3.370	CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKey	InChI	1.03	DAPHRWWQHCSXBW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	12733890
ChEMBL	CHEMBL1193910

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