Chemical Components in the PDB

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2HN : Summary

Code

2HN

One-letter code

X

Molecule name

(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.2 (1R,2S,4S,5R)-1,4,5-tris(oxidanyl)-3-oxidanylidene-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]cyclohexane-1-carboxylic acid

Formula

C14 H11 F5 O6

Formal charge

0

Molecular weight

370.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F
SMILES CACTVS 3.385 O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O

IUPAC InChI

InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1

IUPAC InChI key

ZNZHQTVBMHBUCF-GLOYCNQYSA-N
2HN

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned