ChemComp-ERE: 4-epi-vancosamine

Basic information

• Entry: Database: PDB chemical components / ID: ERE
• Name: Name: 4-epi-vancosamine; Synonyms: (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose

Chemical information

Composition

Formula: C₇H₁₅NO₃ / Number of atoms: 26 / Formula weight: 161.199 / Formal charge: 0

Others

1hh3

Type: L-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: ERE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HH3

History

Create component	Aug 12, 2010
Modify descriptor	Jun 4, 2011
Modify synonyms	Apr 23, 2013
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020

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

Details

SMILES

• ACDLabs 10.04: OC1OC(C(O)C(N)(C)C1)C
• CACTVS 3.370: C[CH]1O[CH](O)C[C](C)(N)[CH]1O
• OpenEye OEToolkits 1.7.6: CC1C(C(CC(O1)O)(C)N)O

SMILES CANONICAL

• CACTVS 3.370: C[C@@H]1O[C@@H](O)C[C@](C)(N)[C@H]1O
• OpenEye OEToolkits 1.7.6: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)(C)N)O

InChI

• InChI 1.03: InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/t4-,5+,6-,7-/m0/s1

InChIKey

• InChI 1.03: OIJZDPGKNVKVBL-VZFHVOOUSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose
• OpenEye OEToolkits 1.7.6: (2R,4S,5R,6S)-4-azanyl-4,6-dimethyl-oxane-2,5-diol

PDB entries

Showing all 4 items

PDB-1hh3:
Decaplanin first P21-Form

PDB-1hha:
Decaplanin first P6122-Form

PDB-1hhc:
Crystal structure of Decaplanin - space group P21, second form

PDB-1hhf:
Decaplanin second P6122-Form