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Summary Geometry Related PDB entries

FXD

Summary

Name:	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
Formula:	C21 H14 Br2 N2 O5
Formal charge:	0
Formula weight:	534.154 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
OpenEye OEToolkits	2.0.6	[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O
InChI	InChI	1.03	InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26)
InChIKey	InChI	1.03	TYMXZAAQZPJROA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

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