ChemComp-L9D: (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-car...

Basic information

• Entry: Database: PDB chemical components / ID: L9D
• Name: Name: (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid; Synonyms: cyclophellitol-aziridine, open form

Chemical information

Composition

Formula: C₇H₁₃NO₆ / Number of atoms: 27 / Formula weight: 207.181 / Formal charge: 0

Others

6nzg

Type: non-polymer / PDB classification: HETAIN / Three letter code: L9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZG

History

Create component	Feb 14, 2019
Modify name	Mar 1, 2019
Other modification	Dec 11, 2019
Initial release	Dec 18, 2019
Other modification	Dec 18, 2019
Modify synonyms	Mar 13, 2021

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

Details

SMILES

• ACDLabs 12.01: C1(C(C(C(C(C1N)C(O)=O)O)O)O)O
• CACTVS 3.385: N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1C(O)=O
• OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1O)O)O)O)N)C(=O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C7H13NO6/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,9-12H,8H2,(H,13,14)/t1-,2+,3+,4-,5-,6-/m0/s1

InChIKey

• InChI 1.03: POIWYXZEYSYIEW-HOZKJCLWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
• OpenEye OEToolkits 2.0.7: (1~{S},2~{R},4~{S},5~{S},6~{R})-2-azanyl-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

PDB entries

Showing all 1 items

PDB-6nzg:
Bacteroides uniformis beta-glucuronidase 2 covalently bound to cyclophellitol-6-carboxylate aziridine