7A3

3-C-carboxy-2-deoxy-D-erythro-pentaric acid

Created:	2016-09-20
Last modified:	2017-08-09

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2 entries where 7A3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	2
Bond Count	21
Aromatic Bond Count	0

2D diagram of 7A3

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Chemical Component Summary
Name	3-C-carboxy-2-deoxy-D-erythro-pentaric acid
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S})-1,2-bis(oxidanyl)propane-1,2,3-tricarboxylic acid
Formula	C₆ H₈ O₈
Molecular Weight	208.123
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
SMILES	CACTVS	3.385	O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C(C(=O)O)[C@]([C@@H](C(=O)O)O)(C(=O)O)O
InChI	InChI	1.03	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
InChIKey	InChI	1.03	ZMJBYMUCKBYSCP-CVYQJGLWSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL118715
PubChem	185620
ChEMBL	CHEMBL118715

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