BR0

(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid

Created:	2010-08-17
Last modified:	2011-06-04

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1 entries where BR0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	3
Bond Count	36
Aromatic Bond Count	6

2D diagram of BR0

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Chemical Component Summary
Name	(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
Formula	C₁₄ H₁₂ N₂ O₆
Molecular Weight	304.255
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c3c(c([N+]([O-])=O)cc1)C2C=CCC2C(C(=O)O)N3
SMILES	CACTVS	3.370	OC(=O)[CH]1Nc2c(ccc(c2[CH]3C=CC[CH]13)[N+]([O-])=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1C(=O)O)NC(C3C2C=CC3)C(=O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	OC(=O)[C@@H]1Nc2c(ccc(c2[C@@H]3C=CC[C@H]13)[N+]([O-])=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1C(=O)O)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C14H12N2O6/c17-13(18)8-4-5-9(16(21)22)10-6-2-1-3-7(6)12(14(19)20)15-11(8)10/h1-2,4-7,12,15H,3H2,(H,17,18)(H,19,20)/t6-,7+,12-/m1/s1
InChIKey	InChI	1.03	CTXNQOWRJIPUOM-KEHGIVTQSA-N

Related Resource References

Resource Name	Reference
PubChem	778870

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