Chemical Components in the PDB

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3CG : Summary

Code

3CG

One-letter code

X

Molecule name

(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
OpenEye OEToolkits 1.9.2 3-(3-stibonophenyl)prop-2-enoic acid

Formula

C9 H9 O5 Sb

Formal charge

0

Molecular weight

318.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C/c1cc(ccc1)[Sb](=O)(O)O
SMILES CACTVS 3.385 OC(=O)C=Cc1cccc(c1)[Sb](O)(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)\C=C/c1cccc(c1)[Sb](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O

IUPAC InChI

InChI=1S/C9H7O2.2H2O.O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8;;;;/h1-2,4-7H,(H,10,11);2*1H2;;/q;;;;+2/p-2/b7-6-;;;;

IUPAC InChI key

ZTQRMGDLUGQTTF-VSJPESBJSA-L
3CG

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned