EXR

(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid

Created:	2020-02-17
Last modified:	2020-07-08

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1 entries where EXR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	27
Aromatic Bond Count	10

2D diagram of EXR

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Chemical Component Summary
Name	(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid
Synonyms	3-(3-Benzothienyl)-D-alanine
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid
Formula	C₁₁ H₁₁ N O₂ S
Molecular Weight	221.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH](Cc1csc2ccccc12)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cs2)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	N[C@H](Cc1csc2ccccc12)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey	InChI	1.03	GAUUPDQWKHTCAX-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	854045, 6951146

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