ChemComp-IKM: (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b...

Basic information

• Entry: Database: PDB chemical components / ID: IKM
• Name: Name: (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid; Synonyms: IKM-159

Chemical information

Composition

Formula: C₁₂H₁₄N₂O₆ / Number of atoms: 34 / Formula weight: 282.249 / Formal charge: 0

Others

4isu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISU

History

Create component	Jan 23, 2013
Initial release	Mar 20, 2013
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C3NC(=O)C2C3(OC1C=CCNC12)CC(=O)O
• CACTVS 3.370: OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(=O)N[CH]2C(O)=O
• OpenEye OEToolkits 1.7.6: C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.370: OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(O)=O
• OpenEye OEToolkits 1.7.6: C1C=C[C@H]2[C@@H](N1)[C@@H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C12H14N2O6/c15-6(16)4-12-7(10(17)14-9(12)11(18)19)8-5(20-12)2-1-3-13-8/h1-2,5,7-9,13H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t5-,7+,8+,9-,12+/m0/s1

InChIKey

• InChI 1.03: RVLCVCHOUKAPIG-WCPLEAOBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid
• OpenEye OEToolkits 1.7.6: (4aS,5aR,6R,8aS,8bS)-5a-(2-hydroxy-2-oxoethyl)-8-oxidanylidene-2,4a,6,7,8a,8b-hexahydro-1H-pyrrolo[3,4]furo[1,3-b]pyridine-6-carboxylic acid

PDB entries

Showing all 1 items

PDB-4isu:
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (2R)-IKM-159 at 2.3A resolution.