ChemComp-9RN: 3,6-anhydro-D-galactose

Basic information

• Entry: Database: PDB chemical components / ID: 9RN
• Name: Name: 3,6-anhydro-D-galactose

Chemical information

Composition

Formula: C₆H₁₀O₅ / Number of atoms: 21 / Formula weight: 162.141 / Formal charge: 0

Others

5ocq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9RN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OCQ

History

Create component	Jul 3, 2017
Initial release	Oct 18, 2017

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

Details

SMILES

• CACTVS 3.385: O[CH]1O[CH]2CO[CH]([CH]1O)[CH]2O
• OpenEye OEToolkits 2.0.6: C1C2C(C(O1)C(C(O2)O)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O
• OpenEye OEToolkits 2.0.6: C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m1/s1

InChIKey

• InChI 1.03: DCQFFOLNJVGHLW-RDQKPOQOSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: (1~{R},3~{S},4~{R},5~{S},8~{S})-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol

PDB entries

Showing all 5 items

PDB-6b0j:
Crystal structure of Ps i-CgsB in complex with k-i-k-neocarrahexaose

PDB-6b0k:
Crystal structure of Ps i-CgsB C78S in complex with k-carrapentaose

PDB-6psm:
Crystal structure of PsS1_19B C77S in complex with kappa-neocarrabiose

PDB-6pt9:
Crystal structure of PsS1_NC C84S in complex with k-neocarrabiose

PDB-6ptk:
Crystal structure of the sulfatase PsS1_NC C84A with bound sulfate ion