2IT

(2Z)-2-iminopentanedioic acid

Created:	2015-01-28
Last modified:	2017-06-07

Find Related PDB Entry
1 entries where 2IT is found as a standalone ligand1 entries where 2IT is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	0

2D diagram of 2IT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2Z)-2-iminopentanedioic acid
Systematic Name (OpenEye OEToolkits)	2-azanylidenepentanedioic acid
Formula	C₅ H₇ N O₄
Molecular Weight	145.113
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(=[N@H])C(=O)O
SMILES	CACTVS	3.385	OC(=O)CCC(=N)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	C(CC(=O)O)C(=N)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCC(=N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/CCC(=O)O)\C(=O)O
InChI	InChI	1.03	InChI=1S/C5H7NO4/c6-3(5(9)10)1-2-4(7)8/h6H,1-2H2,(H,7,8)(H,9,10)/b6-3-
InChIKey	InChI	1.03	UZWLXPOZNAJCJV-UTCJRWHESA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.