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- ChemComp-NES: 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NES
NameName: 2-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-ethanesulfonic acid
CommentpH buffer*YM

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Chemical information

Composition
Formula: C6H15NO6S / Number of atoms: 29 / Formula weight: 229.251 / Formal charge: 0
Others

1elv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NES / Model coordinates PDB-ID: 1ELV
History
Create componentMar 27, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)CCNC(CO)(CO)CO
CACTVS 3.341OCC(CO)(CO)NCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)NC(CO)(CO)CO

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SMILES CANONICAL

CACTVS 3.341OCC(CO)(CO)NCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)NC(CO)(CO)CO

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InChI

InChI 1.03InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

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InChIKey

InChI 1.03JOCBASBOOFNAJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid
OpenEye OEToolkits 1.5.02-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

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PDB entries

Showing all 3 items

PDB-1elv:
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN COMPLEMENT C1S PROTEASE

PDB-1ynl:
Identification of Key residues of the NC6.8 Fab antibody fragment binding to synthetic sweeterners: Crystal structure of NC6.8 co-crystalized with high potency sweetener compound SC45647

PDB-3wyc:
Structure of a meso-diaminopimelate dehydrogenase in complex with NADP

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