ChemComp-5EI: methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyra...

Basic information

• Entry: Database: PDB chemical components / ID: 5EI
• Name: Name: methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside

Chemical information

Composition

Formula: C₂₂H₂₃NO₁₀ / Number of atoms: 56 / Formula weight: 461.419 / Formal charge: 0

Others

7rh1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5EI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RH1

History

Create component	Jul 16, 2021
Initial release	Jul 13, 2022

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Details

SMILES

• ACDLabs 12.01: COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1cccc(c1)[N+]([O-])=O
• CACTVS 3.385: CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3cccc(c3)[N+]([O-])=O
• OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3cccc(c3)[N+](=O)[O-])OC)CO)O

SMILES CANONICAL

• CACTVS 3.385: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3cccc(c3)[N+]([O-])=O
• OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3cccc(c3)[N+](=O)[O-])OC)CO)O

InChI

• InChI 1.03: InChI=1S/C22H23NO10/c1-12-6-8-13(9-7-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-4-3-5-15(10-14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1

InChIKey

• InChI 1.03: CHZMAUNHQDXHJQ-NOYKIMNZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
• OpenEye OEToolkits 2.0.7: [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)carbonyloxy-5-oxidanyl-oxan-3-yl] 3-nitrobenzoate

PDB entries

Showing all 1 items

PDB-7rh1:
Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(3-nitro-benzoyl)-3-toluoyl-b-D-talopyranoside