Chemical Components in the PDB

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T7O : Summary

Code

T7O

One-letter code

X

Molecule name

3-[3-(acetyloxymethyl)phenyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-(acetyloxymethyl)phenyl]benzoic acid

Formula

C16 H14 O4

Formal charge

0

Molecular weight

270.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)

IUPAC InChI key

BHNLEDGKZQUQLL-UHFFFAOYSA-N
T7O

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned