ChemComp-61J: (6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phos...

Basic information

• Entry: Database: PDB chemical components / ID: 61J
• Name: Name: (6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-D-galactitol

Chemical information

Composition

Formula: C₈H₁₇O₇P / Number of atoms: 33 / Formula weight: 256.19 / Formal charge: 0

Others

5hch

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 61J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HCH

History

Create component	Jan 13, 2016
Initial release	Mar 2, 2016
Other modification	Jul 3, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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

Details

SMILES

• ACDLabs 12.01: C1(C)C(C(C(C(O1)CCOP(=O)O)O)O)O
• CACTVS 3.385: C[CH]1O[CH](CCO[PH](O)=O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.4: CC1C(C(C(C(O1)CCOP(=O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]1O[C@@H](CCO[PH](O)=O)[C@@H](O)[C@H](O)[C@@H]1O
• OpenEye OEToolkits 2.0.4: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CCOP(=O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C8H17O7P/c1-4-6(9)8(11)7(10)5(15-4)2-3-14-16(12)13/h4-11,16H,2-3H2,1H3,(H,12,13)/t4-,5-,6+,7+,8+/m0/s1

InChIKey

• InChI 1.03: VFSMFEFBFABRKT-TVNFTVLESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-D-galactitol
• OpenEye OEToolkits 2.0.4: 2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]ethoxyphosphinic acid

PDB entries

Showing all 1 items

PDB-5hch:
X-ray structure of a lectin-bound DNA duplex containing an unnatural phenanthrenyl pair