Chemical Components in the PDB

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FLC : Summary

Code

FLC

One-letter code

X

Molecule name

CITRATE ANION

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxypropane-1,2,3-tricarboxylate
OpenEye OEToolkits 1.5.0 2-hydroxypropane-1,2,3-tricarboxylate

Formula

C6 H5 O7

Formal charge

-3

Molecular weight

189.1 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
SMILES CACTVS 3.341 OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
Canonical SMILES CACTVS 3.341 OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

IUPAC InChI

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3

IUPAC InChI key

KRKNYBCHXYNGOX-UHFFFAOYSA-K
FLC

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAI

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned