Chemical Components in the PDB

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59O : Summary

Code

59O

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-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] 4-chloranyl-2-nitro-benzoate

Formula

C22 H22 Cl N O10

Formal charge

0

Molecular weight

495.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
SMILES CACTVS 3.385 CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(Cl)cc3[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccc(cc3[N+](=O)[O-])Cl)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)c3ccc(Cl)cc3[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)c3ccc(cc3[N+](=O)[O-])Cl)OC)CO)O

IUPAC InChI

InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1

IUPAC InChI key

FSBFERQGFVBNEJ-NOYKIMNZSA-N
59O

wwPDB Information

Atom count

56 (34 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