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Summary Geometry Related PDB entries

BNU

Summary

Name:	6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C16 H18 Br N3 O3
Formal charge:	0
Formula weight:	380.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits	1.7.6	6-bromanyl-1-ethyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
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
SMILES_CANONICAL	CACTVS	3.370	CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
SMILES	CACTVS	3.370	CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O

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