2BQ

2-hydroxysaclofen

Created:	2013-09-19
Last modified:	2020-06-05

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1 entries where 2BQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	6

2D diagram of 2BQ

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Chemical Component Summary
Name	2-hydroxysaclofen
Synonyms	(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)	(2S)-3-azanyl-2-(4-chlorophenyl)-2-oxidanyl-propane-1-sulfonic acid
Formula	C₉ H₁₂ Cl N O₄ S
Molecular Weight	265.714
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
SMILES	CACTVS	3.385	NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl
Canonical SMILES	CACTVS	3.385	NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl
InChI	InChI	1.03	InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKey	InChI	1.03	WBSMZVIMANOCNX-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1556176
PubChem	6603711, 7005136
ChEMBL	CHEMBL1556176

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