Chemical Components in the PDB

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57I : Summary

Code

57I

One-letter code

X

Molecule name

methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-O-(4-methylbenzoyl)-2-O-(2-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] 2-nitrobenzoate

Formula

C22 H23 N O10

Formal charge

0

Molecular weight

461.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
SMILES CACTVS 3.385 CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccccc3[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccccc3[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O

IUPAC InChI

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

IUPAC InChI key

CFXAQLIZQHBOAM-NOYKIMNZSA-N
57I

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-16

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned