ChemComp-UR5: (+)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-c...

Basic information

• Entry: Database: PDB chemical components / ID: UR5
• Name: Name: (+)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid; Synonyms: (3~{a}~{S},6~{S},6~{a}~{S})-3-oxidanylidene-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-6-carboxylic acid

Chemical information

Composition

Formula: C₆H₈N₂O₄ / Number of atoms: 20 / Formula weight: 172.139 / Formal charge: 0

Others

7nsg

Type: non-polymer / PDB classification: HETAIN / Three letter code: UR5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NSG

History

Create component	Mar 9, 2021
Initial release	Mar 16, 2022

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC(=O)[CH]1NC[CH]2[CH]1ONC2=O
• OpenEye OEToolkits 2.0.7: C1C2C(C(N1)C(=O)O)ONC2=O

SMILES CANONICAL

• CACTVS 3.385: OC(=O)[C@H]1NC[C@H]2[C@@H]1ONC2=O
• OpenEye OEToolkits 2.0.7: C1[C@H]2[C@@H]([C@H](N1)C(=O)O)ONC2=O

InChI

• InChI 1.03: InChI=1S/C6H8N2O4/c9-5-2-1-7-3(6(10)11)4(2)12-8-5/h2-4,7H,1H2,(H,8,9)(H,10,11)/t2-,3-,4-/m0/s1

InChIKey

• InChI 1.03: IOOKKDXVJPSSSC-HZLVTQRSSA-N

PDB entries

Showing all 1 items

PDB-7nsg:
Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with HIP-B