Chemical Components in the PDB

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ICT : Summary

Code

ICT

One-letter code

X

Molecule name

ISOCITRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-carboxy-2,3-dideoxy-L-threo-pentaric acid
OpenEye OEToolkits 1.5.0 (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

Formula

C6 H8 O7

Formal charge

0

Molecular weight

192.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(CC(=O)O)C(O)C(=O)O
SMILES CACTVS 3.341 O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

IUPAC InChI key

ODBLHEXUDAPZAU-ZAFYKAAXSA-N
ICT

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned