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- ChemComp-8V0: (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8V0
NameName: (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

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Chemical information

Composition
Formula: C9H14N4O3 / Number of atoms: 30 / Formula weight: 226.232 / Formal charge: 0
Others

5yf1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8V0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YF1
History
Create componentSep 28, 2017
Initial releaseAug 1, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 3.385NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN

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SMILES CANONICAL

CACTVS 3.385NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN

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InChI

InChI 1.03InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

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InChIKey

InChI 1.03CQOVPNPJLQNMDC-ZETCQYMHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5yf1:
Crystal structure of CARNMT1 bound to carnosine and SFG

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