A33

2-(carboxymethyl)-D-aspartic acid

Created:	2007-10-25
Last modified:	2011-06-04

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1 entries where A33 is found as a standalone ligand

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

2D diagram of A33

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Chemical Component Summary
Name	2-(carboxymethyl)-D-aspartic acid
Systematic Name (OpenEye OEToolkits)	2-aminopropane-1,2,3-tricarboxylic acid
Formula	C₆ H₉ N O₆
Molecular Weight	191.139
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(N)(C(=O)O)CC(=O)O
SMILES	CACTVS	3.341	NC(CC(O)=O)(CC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(C(=O)O)C(CC(=O)O)(C(=O)O)N
Canonical SMILES	CACTVS	3.341	NC(CC(O)=O)(CC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(C(=O)O)C(CC(=O)O)(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey	InChI	1.03	ZJBWCVAEGNLETQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	17749742
ChEMBL	CHEMBL1187596

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