XQB

2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid

Created:	2017-11-29
Last modified:	2018-04-25

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1 entries where XQB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	2
Bond Count	22
Aromatic Bond Count	0

2D diagram of XQB

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Chemical Component Summary
Name	2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
Systematic Name (OpenEye OEToolkits)	(3~{S})-2-azanylidene-3-[(2~{S})-2-oxidanyl-3-oxidanylidene-propyl]butanedioic acid
Formula	C₇ H₉ N O₆
Molecular Weight	203.149
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O
SMILES	OpenEye OEToolkits	2.0.6	C(C(C=O)O)C(C(=N)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	O[C@@H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/[C@H](C[C@@H](C=O)O)C(=O)O)\C(=O)O
InChI	InChI	1.03	InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-4,8,10H,1H2,(H,11,12)(H,13,14)/b8-5-/t3-,4-/m0/s1
InChIKey	InChI	1.03	VTUFCOFLPXRECR-HFOCJQNASA-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.