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Summary Geometry Related PDB entries

FXS

Summary

Name:	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate
Formula:	C21 H13 Br2 N3 O7
Formal charge:	0
Formula weight:	579.152 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(c(c1)[N+](=O)[O-])C(Oc2c(cc(cc2Br)Br)CNC(c3c(cccc3)[N+]([O-])=O)=O)=O
InChI	InChI	1.03	InChI=1S/C21H13Br2N3O7/c22-13-9-12(11-24-20(27)14-5-1-3-7-17(14)25(29)30)19(16(23)10-13)33-21(28)15-6-2-4-8-18(15)26(31)32/h1-10H,11H2,(H,24,27)
InChIKey	InChI	1.03	LZFWIBPLLYTTGG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-]

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