5ER

(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

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

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1 entries where 5ER 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 5ER

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Chemical Component Summary
Name	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(Z)-4-(1H-indol-3-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	c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O
SMILES	CACTVS	3.385	OC(=O)C(O)=CC(=O)c1c[nH]c2ccccc12
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)C(=O)C=C(C(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O
InChI	InChI	1.03	InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5-
InChIKey	InChI	1.03	SELLASZPQWXBBE-WZUFQYTHSA-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.