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- ChemComp-8V3: (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propa... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8V3
NameName: (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CommentpH buffer*YM

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Chemical information

Composition
Formula: C10H16N4O3 / Number of atoms: 33 / Formula weight: 240.259 / Formal charge: 0
Others

5yf2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8V3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YF2
History
Create componentSep 28, 2017
Initial releaseAug 1, 2018
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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

CACTVS 3.385Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6Cn1cncc1CC(C(=O)O)NC(=O)CCN

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SMILES CANONICAL

CACTVS 3.385Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN

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InChI

InChI 1.03InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

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InChIKey

InChI 1.03MYYIAHXIVFADCU-QMMMGPOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5yf2:
Crystal structure of CARNMT1 bound to anserine and SAH

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