ChemComp-VND: (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,...

Basic information

• Entry: Database: PDB chemical components / ID: VND
• Name: Name: (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Chemical information

Composition

Formula: C₁₁H₂₃NO₅ / Number of atoms: 40 / Formula weight: 249.304 / Formal charge: 0

Others

7jty

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

History

Create component	Aug 30, 2020
Initial release	Oct 13, 2021

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

Details

SMILES

• ACDLabs 12.01: N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
• CACTVS 3.385: CCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.7: CCCCNC1CC(C(C(C1O)O)O)(CO)O

SMILES CANONICAL

• CACTVS 3.385: CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.7: CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O

InChI

• InChI 1.03: InChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1

InChIKey

• InChI 1.03: OSBGPDPUURWCPT-HHKYUTTNSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
• OpenEye OEToolkits 2.0.7: (1~{S},2~{S},3~{R},4~{S},5~{S})-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

PDB entries

Showing all 2 items

PDB-7jty:
Co-crystal structure of alpha glucosidase with compound 1

PDB-8etl:
Co-crystal structure of Chaetomium glucosidase with compound 24