Chemical Components in the PDB

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MIC : Summary

Code

MIC

One-letter code

X

Molecule name

ALPHA-METHYLISOCITRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-carboxy-2,3-dideoxy-4-C-methyl-L-threo-pentaric acid
OpenEye OEToolkits 1.5.0 (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid

Formula

C7 H10 O7

Formal charge

0

Molecular weight

206.15 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1

IUPAC InChI key

HHKPKXCSHMJWCF-WVBDSBKLSA-N
MIC

wwPDB Information

Atom count

24 (14 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