Chemical Components in the PDB

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CGG : Summary

Code

CGG

One-letter code

X

Molecule name

Chlorogenic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

Formula

C16 H18 O9

Formal charge

0

Molecular weight

354.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16-/m0/s1

IUPAC InChI key

CWVRJTMFETXNAD-FWCWNIRPSA-N
CGG

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-11

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned