Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

G9Z : Summary

Code

G9Z

One-letter code

X

Molecule name

agropinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-5-oxidanylidene-1-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]-2~{H}-pyrrole-2-carboxylic acid

Formula

C11 H17 N O8

Formal charge

0

Molecular weight

291.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1

IUPAC InChI key

WYIHPABVKQQJFB-SZWOQXJISA-N
G9Z

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned