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- ChemComp-5XN: (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XN
NameName: (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium

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Chemical information

Composition
Formula: C14H14ClN6O4 / Number of atoms: 39 / Formula weight: 365.752 / Formal charge: 1
Others

5fho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FHO
History
Create componentDec 22, 2015
Create componentJan 14, 2016
Other modificationFeb 23, 2016
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / PubChem / 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=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
CACTVS 3.385[NH3+][CH](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@@H](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)[NH3+]

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InChI

InChI 1.03InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1

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InChIKey

InChI 1.03DZGCRPQMBJOQHX-JTQLQIEISA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
OpenEye OEToolkits 2.0.4[(2~{S})-3-[5-[2-[(3-chlorophenyl)methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanylidene-1,2-oxazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium

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PDB entries

Showing all 1 items

PDB-5fho:
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-chlorobenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 2.3 A resolution

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