Chemical Components in the PDB

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EMDataBank
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EMX : Summary

Code

EMX

One-letter code

X

Molecule name

4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid

Formula

C20 H18 O8

Formal charge

0

Molecular weight

386.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C20H18O8/c21-17(22)13-3-7-15(8-4-13)19(25)27-11-1-2-12-28-20(26)16-9-5-14(6-10-16)18(23)24/h3-10H,1-2,11-12H2,(H,21,22)(H,23,24)

IUPAC InChI key

TWAOZCYZGVMOKC-UHFFFAOYSA-N
EMX

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-15

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned