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- ChemComp-VLS: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine -

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Basic information

EntryDatabase: PDB chemical components / ID: VLS
NameName: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine

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Chemical information

Composition
Formula: C6H13NO5 / Number of atoms: 25 / Formula weight: 179.171 / Formal charge: 0
Others

7jx9

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JX9
History
Create componentAug 27, 2020
Initial releaseJan 6, 2021
External linksUniChem / ChemSpider / 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 12.01C(CNC(CO)(CO)CO)(O)=O
CACTVS 3.385OCC(CO)(CO)NCC(O)=O
OpenEye OEToolkits 2.0.7C(C(=O)O)NC(CO)(CO)CO

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SMILES CANONICAL

CACTVS 3.385OCC(CO)(CO)NCC(O)=O
OpenEye OEToolkits 2.0.7C(C(=O)O)NC(CO)(CO)CO

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InChI

InChI 1.03InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)

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InChIKey

InChI 1.03SEQKRHFRPICQDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
OpenEye OEToolkits 2.0.72-[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]ethanoic acid

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PDB entries

Showing all 2 items

PDB-7jx9:
The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid.

PDB-7odd:
Crystal structure of bovine Hsc70(aa1-554)E213A/D214A in complex with tricine

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