Chemical Components in the PDB

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NHC : Summary

Code

NHC

One-letter code

X

Molecule name

(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Synonyms

Cantharidic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
OpenEye OEToolkits 1.5.0 (1R,4S,5R,6S)-5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-5,6-dicarboxylic acid

Formula

C10 H14 O5

Formal charge

0

Molecular weight

214.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
SMILES CACTVS 3.341 C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O

IUPAC InChI

InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-

IUPAC InChI key

NMTNUQBORQILRK-XCVPVQRUSA-N
NHC

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

2009-05-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned