5EQ

(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid

Created:	2015-09-16
Last modified:	2016-09-28

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1 entries where 5EQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	10

2D diagram of 5EQ

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Chemical Component Summary
Name	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	4-(1H-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula	C₁₂ H₉ N O₄
Molecular Weight	231.204
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc2nccc2cc1C([C@H]=C(C(=O)O)O)=O
SMILES	CACTVS	3.385	OC(=O)C(O)=CC(=O)c1ccc2[nH]ccc2c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)\C(O)=C\C(=O)c1ccc2[nH]ccc2c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O
InChI	InChI	1.03	InChI=1S/C12H9NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,13,15H,(H,16,17)/b11-6-
InChIKey	InChI	1.03	RXKHOPODWJSWRS-WDZFZDKYSA-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.