Chemical Components in the PDB

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4KE : Summary

Code

4KE

One-letter code

X

Molecule name

(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6 (3R,4S,5R)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid

Formula

C16 H16 O7

Formal charge

0

Molecular weight

320.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=CC(O)C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C2
SMILES CACTVS 3.370 O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1

IUPAC InChI key

GVECSFFLZYNEBO-ADMZAUMBSA-N
4KE

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-30

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned