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Summary Geometry Related PDB entries

FY4

Summary

Name:	2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
Formula:	C21 H13 Br2 Cl N2 O5
Formal charge:	0
Formula weight:	568.599 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(Br)cc(cc1CNC(c2ccccc2[N+](=O)[O-])=O)Br)OC(c3ccc(Cl)cc3)=O
InChI	InChI	1.03	InChI=1S/C21H13Br2ClN2O5/c22-14-9-13(11-25-20(27)16-3-1-2-4-18(16)26(29)30)19(17(23)10-14)31-21(28)12-5-7-15(24)8-6-12/h1-10H,11H2,(H,25,27)
InChIKey	InChI	1.03	ZGBRPLXRTPRBNE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)Br)Br)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)Br)Br)[N+](=O)[O-]

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PDB entries from 2024-11-13

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