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ND3 : Summary

Code

ND3

One-letter code

X

Molecule name

2,2-dimethyl-3-dehydroquinic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4S,5R)-1,4,5-trihydroxy-2,2-dimethyl-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.2 (1R,4S,5R)-2,2-dimethyl-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid

Formula

C9 H14 O6

Formal charge

0

Molecular weight

218.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(C(O)(C(=O)O)CC(O)C1O)(C)C
SMILES CACTVS 3.385 CC1(C)C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC1(C(=O)C(C(CC1(C(=O)O)O)O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C

IUPAC InChI

InChI=1S/C9H14O6/c1-8(2)6(12)5(11)4(10)3-9(8,15)7(13)14/h4-5,10-11,15H,3H2,1-2H3,(H,13,14)/t4-,5+,9+/m1/s1

IUPAC InChI key

FWOMLGVRVSLROK-YZNMAWMESA-N
ND3

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-10

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned