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Summary Geometry Related PDB entries

E6A

Summary

Name:	(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
Formula:	C20 H13 Br O5
Formal charge:	0
Formula weight:	413.218 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1
InChIKey	InChI	1.03	OKRIVCINKCLENI-OHNQJVKOSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1[C@@H]([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
SMILES	CACTVS	3.385	O[CH]1[CH]([CH]2[CH](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O)Br
SMILES	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4ccccc4C3=O)Br

227111

數據於2024-11-06公開中

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