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- ChemComp-8VN: (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VN
NameName: (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid

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Chemical information

Composition
Formula: C7H8N2O5 / Number of atoms: 22 / Formula weight: 200.149 / Formal charge: 0
Others

5nf6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NF6
History
Create componentMar 13, 2017
Modify formal chargeApr 10, 2017
Modify linking typeApr 10, 2017
Other modificationJul 15, 2017
Initial releaseJul 26, 2017
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

CACTVS 3.385OC(=O)[CH]1NC[CH]2ON=C([CH]12)C(O)=O
OpenEye OEToolkits 2.0.6C1C2C(C(N1)C(=O)O)C(=NO2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1NC[C@@H]2ON=C([C@H]12)C(O)=O
OpenEye OEToolkits 2.0.6C1[C@H]2[C@@H]([C@H](N1)C(=O)O)C(=NO2)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m0/s1

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InChIKey

InChI 1.03JMTZNIDIUDLCMK-HZLVTQRSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid

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PDB entries

Showing all 3 items

PDB-5nf5:
Structure of GluK1 ligand-binding domain (S1S2) in complex with CIP-AS at 2.85 A resolution

PDB-5nf6:
Structure of GluK3 ligand-binding domain (S1S2) in complex with CIP-AS at 2.55 A resolution

PDB-5ng9:
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with agonist CIP-AS at 1.15 A resolution.

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