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Summary Geometry Related PDB entries

FX7

Summary

Name:	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
Formula:	C22 H24 Br2 N2 O5
Formal charge:	0
Formula weight:	556.244 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O
InChI	InChI	1.03	InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)
InChIKey	InChI	1.03	NDEWIQZBBTYPHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
SMILES	CACTVS	3.385	CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]

222624

数据于2024-07-17公开中

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