Chemical Components in the PDB

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P7T : Summary

Code

P7T

One-letter code

X

Molecule name

4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde

Formula

C13 H17 N O4 S

Formal charge

0

Molecular weight

283.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)[S](=O)(=O)c2ccc(C=O)cc2
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CC(O1)C)S(=O)(=O)c2ccc(cc2)C=O
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)c2ccc(C=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C=O

IUPAC InChI

InChI=1S/C13H17NO4S/c1-10-7-14(8-11(2)18-10)19(16,17)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3/t10-,11+

IUPAC InChI key

GZGHFFPTXVUCPP-PHIMTYICSA-N
P7T

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-16

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned