Chemical Components in the PDB

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DQT : Summary

Code

DQT

One-letter code

X

Molecule name

methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside
OpenEye OEToolkits 1.7.2 [(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(4-methylphenyl)carbonylamino]-5-oxidanyl-oxan-3-yl] 4-methylbenzoate

Formula

C23 H27 N O7

Formal charge

0

Molecular weight

429.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO
SMILES CACTVS 3.370 CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O
Canonical SMILES CACTVS 3.370 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O

IUPAC InChI

InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1

IUPAC InChI key

JAFWXWFXUIGQMJ-YCNIMBIBSA-N
DQT

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned